CID 20057333

Ganglioside gm2 (d18:1/9z-18:1)

Structural Information

Molecular Formula
C67H119N3O26
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)NC(=O)C)O[C@]4(CC([C@@H]([C@H](O4)O)NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C67H119N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(79)70-44(45(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(84)56(83)59(48(38-73)91-64)93-65-58(85)61(60(49(39-74)92-65)94-63-52(69-42(4)76)55(82)54(81)47(37-72)90-63)95-67(66(87)88)35-43(53(80)46(78)36-71)51(62(86)96-67)68-41(3)75/h19-20,31,33,43-49,51-65,71-74,77-78,80-86H,5-18,21-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,79)(H,87,88)/b20-19-,33-31+/t43?,44-,45+,46+,47+,48+,49+,51-,52+,53-,54-,55+,56+,57+,58+,59+,60-,61+,62-,63-,64+,65-,67-/m0/s1
InChIKey
NHBOQDRLDGHTFT-SIWVGYHTSA-N
Compound name
(2S,5S,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1381.8082 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1382.8155 367.6
[M+Na]+ 1404.7974 361.3
[M-H]- 1380.8009 369.3
[M+NH4]+ 1399.8420 366.3
[M+K]+ 1420.7714 359.5
[M+H-H2O]+ 1364.8055 357.8
[M+HCOO]- 1426.8064 365.0
[M+CH3COO]- 1440.8221 365.7
[M+Na-2H]- 1402.7829 405.2
[M]+ 1381.8077 367.0
[M]- 1381.8087 367.0
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.