CID 53481291

Ganglioside gt1c (d18:1/22:1(13z))

Structural Information

Molecular Formula
C100H172N4O47
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CC(=O)C)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H](C(O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C100H172N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(121)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-82(130)80(128)85(68(50-110)141-92)144-94-83(131)90(86(69(51-111)142-94)145-91-57(41-53(3)112)84(76(124)65(47-107)139-91)143-93-81(129)79(127)75(123)64(46-106)140-93)151-100(97(136)137)44-62(119)73(103-56(6)115)89(150-100)78(126)67(49-109)147-99(96(134)135)43-61(118)72(102-55(5)114)88(149-99)77(125)66(48-108)146-98(95(132)133)42-60(117)71(101-54(4)113)87(148-98)74(122)63(120)45-105/h21-22,37,39,57-69,71-94,105-111,116-120,122-131H,7-20,23-36,38,40-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/b22-21-,39-37+/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90-,91+,92-,93+,94+,98-,99-,100+/m1/s1
InChIKey
ZDXYPTWIOUNKFT-MEPXFHFISA-N
Compound name
(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2181.1191 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2182.1264 441.7
[M+Na]+ 2204.1083 435.4
[M-H]- 2180.1118 456.0
[M+NH4]+ 2199.1529 440.4
[M+K]+ 2220.0823 430.8
[M+H-H2O]+ 2164.1164 430.4
[M+HCOO]- 2226.1173 436.9
[M+CH3COO]- 2240.1330 434.8
[M+Na-2H]- 2202.0938 478.0
[M]+ 2181.1186 413.7
[M]- 2181.1196 413.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.