CID 53481289

Ganglioside gt1c (d18:1/20:0)

Structural Information

Molecular Formula
C98H170N4O47
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[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)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C98H170N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(119)102-56(57(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-136-90-80(128)78(126)83(66(48-108)139-90)142-92-81(129)88(84(67(49-109)140-92)143-89-55(39-51(3)110)82(74(122)63(45-105)137-89)141-91-79(127)77(125)73(121)62(44-104)138-91)149-98(95(134)135)42-60(117)71(101-54(6)113)87(148-98)76(124)65(47-107)145-97(94(132)133)41-59(116)70(100-53(5)112)86(147-97)75(123)64(46-106)144-96(93(130)131)40-58(115)69(99-52(4)111)85(146-96)72(120)61(118)43-103/h35,37,55-67,69-92,103-109,114-118,120-129H,7-34,36,38-50H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78-,79-,80-,81-,82-,83-,84+,85?,86?,87?,88-,89+,90-,91+,92+,96-,97-,98+/m1/s1
InChIKey
PRZJLXKQFIDOEE-BCBCNLEUSA-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)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-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

2155.1035 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2156.1108 451.3
[M+Na]+ 2178.0927 454.8
[M+NH4]+ 2173.1373 456.8
[M+K]+ 2194.0667 443.2
[M-H]- 2154.0962 454.8
[M+Na-2H]- 2176.0782 476.2
[M]+ 2155.1030 457.8
[M]- 2155.1040 457.8
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.