CID 25246093

Mannosyl-inositol-phosphorylceramide

Structural Information

Molecular Formula
C56H110NO18P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COP(=O)(O)OC1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)
InChIKey
ZKFACHLEPWMTPW-UHFFFAOYSA-N
Compound name
[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1115.7461 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.7534 335.9
[M+Na]+ 1138.7353 337.8
[M+NH4]+ 1133.7799 337.1
[M+K]+ 1154.7093 333.0
[M-H]- 1114.7388 331.5
[M+Na-2H]- 1136.7208 350.6
[M]+ 1115.7456 336.4
[M]- 1115.7466 336.4
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.