CID 53481247

Ganglioside gt1b (d18:0/23:0)

Structural Information

Molecular Formula
C101H178N4O47
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)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)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C101H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(123)105-59(60(117)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)53-139-93-81(130)80(129)85(69(51-111)142-93)145-95-83(132)91(152-101(98(137)138)45-63(120)74(104-57(6)116)89(150-101)79(128)68(50-110)147-99(96(133)134)43-61(118)72(102-55(4)114)87(148-99)75(124)64(121)46-106)86(70(52-112)143-95)146-92-58(42-54(3)113)84(77(126)66(48-108)140-92)144-94-82(131)90(78(127)67(49-109)141-94)151-100(97(135)136)44-62(119)73(103-56(5)115)88(149-100)76(125)65(122)47-107/h58-70,72-95,106-112,117-122,124-132H,7-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,123)(H,133,134)(H,135,136)(H,137,138)/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90+,91-,92+,93-,94+,95+,99-,100+,101+/m1/s1
InChIKey
ZYVWBKWDMQJPLL-GEPFCUMRSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(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-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(tricosanoylamino)octadecoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2199.1663 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2200.1736 457.4
[M+Na]+ 2222.1555 460.8
[M+NH4]+ 2217.2001 462.7
[M+K]+ 2238.1295 448.8
[M-H]- 2198.1590 460.9
[M+Na-2H]- 2220.1410 481.7
[M]+ 2199.1658 463.9
[M]- 2199.1668 463.9
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.