CID 53481205

Ganglioside gm3 (d18:1/18:1(11z))

Structural Information

Molecular Formula
C59H106N2O21
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)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C59H106N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h14,16,30,32,40-45,47-57,62-64,66-68,70-74H,4-13,15,17-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b16-14-,32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1
InChIKey
JSZYPYTXNLIPMV-MORHDKTASA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]octadec-4-enoxy]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

0
Patents

1178.7288 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.7361 340.9
[M+Na]+ 1201.7180 342.1
[M+NH4]+ 1196.7626 343.0
[M+K]+ 1217.6920 340.0
[M-H]- 1177.7215 337.4
[M+Na-2H]- 1199.7035 363.2
[M]+ 1178.7283 342.3
[M]- 1178.7293 342.3
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.