CID 53481206

Ganglioside gm3 (d18:1/22:1(13z))

Structural Information

Molecular Formula
C63H114N2O21
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)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,34,36,44-49,51-61,66-68,70-72,74-78H,4-17,20-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-,36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58?,59-,60+,61-,63-/m0/s1
InChIKey
WVVWYQOPRPVQFM-VFUJCJJESA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,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-3,5-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

4
Patents

1234.7914 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.7987 352.9
[M+Na]+ 1257.7806 354.1
[M+NH4]+ 1252.8252 355.0
[M+K]+ 1273.7546 351.3
[M-H]- 1233.7841 349.5
[M+Na-2H]- 1255.7661 374.8
[M]+ 1234.7909 354.4
[M]- 1234.7919 354.4
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

patents stripe