CID 25244686

Mannosyl-diinositol-phosphorylceramide

Structural Information

Molecular Formula
C62H121NO26P2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COP(=O)(O)OC1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)OP(=O)(O)OC3C(C(C(C(C3O)O)O)O)O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C62H121NO26P2/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(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)51(73)58(52(74)54(60)76)86-62-56(78)55(77)57(44(39-64)85-62)87-91(82,83)89-59-49(71)47(69)46(68)48(70)50(59)72/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)
InChIKey
CPMOABJYWXUZCM-UHFFFAOYSA-N
Compound name
[6-[4-[[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-2,3,5,6-tetrahydroxycyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

1357.7653 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1358.7726 365.1
[M+Na]+ 1380.7545 367.7
[M+NH4]+ 1375.7991 367.3
[M+K]+ 1396.7285 363.4
[M-H]- 1356.7580 362.6
[M+Na-2H]- 1378.7400 380.6
[M]+ 1357.7648 367.0
[M]- 1357.7658 367.0
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

patents stripe