PubChemLite - Mannosyl-inositol-phosphorylceramide (C56H110NO18P)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1116.7534	322.9
[M+Na]+	1138.7353	322.2
[M-H]-	1114.7388	321.8
[M+NH4]+	1133.7799	322.2
[M+K]+	1154.7093	314.9
[M+H-H2O]+	1098.7434	307.6
[M+HCOO]-	1160.7443	322.2
[M+CH3COO]-	1174.7600	340.9
[M+Na-2H]-	1136.7208	350.8
[M]+	1115.7456	322.7
[M]-	1115.7466	322.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1116.7534

322.9

[M+Na]+

1138.7353

322.2

[M-H]-

1114.7388

321.8

[M+NH4]+

1133.7799

322.2

[M+K]+

1154.7093

314.9

[M+H-H2O]+

1098.7434

307.6

[M+HCOO]-

1160.7443

322.2

[M+CH3COO]-

1174.7600

340.9

[M+Na-2H]-

1136.7208

350.8

[M]+

1115.7456

322.7

[M]-

1115.7466

322.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mannosyl-inositol-phosphorylceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe