CID 53481404

3-o-sulfogalactosylceramide (d18:1/26:1(17z))

Structural Information

Molecular Formula
C50H95NO11S
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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45+,47-,48?,49?,50+/m0/s1
InChIKey
PUKCSTQGOYUVRY-NJAKTLKSSA-N
Compound name
[(2R,5S,6R)-2-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

917.6626 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.66988 312.1
[M+Na]+ 940.65182 315.5
[M+NH4]+ 935.69642 311.7
[M+K]+ 956.62576 314.3
[M-H]- 916.65532 302.9
[M+Na-2H]- 938.63727 308.8
[M]+ 917.66205 310.6
[M]- 917.66315 310.6
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

patents stripe