CID 163110884

Ganglioside

Structural Information

Molecular Formula
C59H108N2O22
SMILES
CCCCCCCCCCCCCCCCC(=O)NC(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@@H](O3)[C@H]([C@@H](CO)OC)O)NC(=O)CO)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C59H108N2O22/c1-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-45(68)60-39(40(66)30-27-24-21-18-16-15-17-20-23-26-29-38(2)3)37-78-56-51(73)50(72)53(44(35-64)80-56)81-57-52(74)55(49(71)43(34-63)79-57)83-59(58(75)76)32-41(67)47(61-46(69)36-65)54(82-59)48(70)42(33-62)77-4/h27,30,38-44,47-57,62-67,70-74H,5-26,28-29,31-37H2,1-4H3,(H,60,68)(H,61,69)(H,75,76)/b30-27+/t39?,40?,41-,42+,43+,44+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+,59-/m0/s1
InChIKey
LRIWIMRDAMRUIA-GZLXYUMQSA-N
Compound name
(2S,4S,5R,6R)-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E)-2-(heptadecanoylamino)-3-hydroxy-16-methylheptadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10146
References

0
Patents

1196.7394 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.7467 337.7
[M+Na]+ 1219.7286 332.7
[M-H]- 1195.7321 337.9
[M+NH4]+ 1214.7732 336.6
[M+K]+ 1235.7026 328.9
[M+H-H2O]+ 1179.7367 325.7
[M+HCOO]- 1241.7376 336.2
[M+CH3COO]- 1255.7533 337.7
[M+Na-2H]- 1217.7141 372.2
[M]+ 1196.7389 342.0
[M]- 1196.7399 342.0
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.