CID 20057290

Ganglioside gm3 (d18:1/26:1(17z)))

Structural Information

Molecular Formula
C67H122N2O21
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C([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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C67H122N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h18-19,38,40,48-53,55-65,70-72,74-76,78-82H,4-17,20-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/b19-18-,40-38+/t48-,49+,50-,51+,52+,53+,55+,56+,57-,58+,59?,60+,61+,62?,63-,64+,65-,67-/m0/s1
InChIKey
ALUZLPHXEHUCNV-BKPSSSRXSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6R)-6-[(E,2S,3R)-2-[[(Z)-hexacos-17-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

0
Patents

1290.854 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1291.8613 364.8
[M+Na]+ 1313.8432 365.9
[M+NH4]+ 1308.8878 366.8
[M+K]+ 1329.8172 362.5
[M-H]- 1289.8467 361.6
[M+Na-2H]- 1311.8287 386.3
[M]+ 1290.8535 366.4
[M]- 1290.8545 366.4
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

No patent data available for this compound.