CID 20057283

Ganglioside gm3 (d18:1/12:0)

Structural Information

Molecular Formula
C53H96N2O21
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)CCCCCCCCCCC)O
InChI
InChI=1S/C53H96N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h24,26,34-39,41-51,56-58,60-62,64-68H,4-23,25,27-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/b26-24+/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45?,46+,47+,48?,49-,50+,51-,53-/m0/s1
InChIKey
WWDJRYLWFWMNJE-MDRDOSMGSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6R)-6-[(E,2S,3R)-2-(dodecanoylamino)-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

1096.6505 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.6578 324.5
[M+Na]+ 1119.6397 325.6
[M+NH4]+ 1114.6843 326.5
[M+K]+ 1135.6137 324.5
[M-H]- 1095.6432 320.6
[M+Na-2H]- 1117.6252 347.0
[M]+ 1096.6500 325.6
[M]- 1096.6510 325.6
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.