CID 53481403

3-o-sulfogalactosylceramide (d18:1/18:1(9z))

Structural Information

Molecular Formula
C42H79NO11S
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C42H79NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1
InChIKey
NXJDPFSYOMFVES-SUTPNROZSA-N
Compound name
[(2R,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

805.53735 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.54463 289.2
[M+Na]+ 828.52657 288.3
[M-H]- 804.53007 282.3
[M+NH4]+ 823.57117 288.3
[M+K]+ 844.50051 291.4
[M+H-H2O]+ 788.53461 284.5
[M+HCOO]- 850.53555 291.3
[M+CH3COO]- 864.55120 290.7
[M+Na-2H]- 826.51202 266.1
[M]+ 805.53680 286.4
[M]- 805.53790 286.4
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.