PubChemLite - Chebi:185310 (C50H100NO13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)

InChIKey

PMXMKGYRVPAIJJ-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) 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]+	954.70052	316.5
[M+Na]+	976.68246	307.4
[M-H]-	952.68596	307.4
[M+NH4]+	971.72706	310.4
[M+K]+	992.65640	314.9
[M+H-H2O]+	936.69050	298.5
[M+HCOO]-	998.69144	298.9
[M+CH3COO]-	1012.7071	315.6
[M+Na-2H]-	974.66791	285.1
[M]+	953.69269	310.2
[M]-	953.69379	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

954.70052

316.5

[M+Na]+

976.68246

307.4

[M-H]-

952.68596

307.4

[M+NH4]+

971.72706

310.4

[M+K]+

992.65640

314.9

[M+H-H2O]+

936.69050

298.5

[M+HCOO]-

998.69144

298.9

[M+CH3COO]-

1012.7071

315.6

[M+Na-2H]-

974.66791

285.1

[M]+

953.69269

310.2

[M]-

953.69379

310.2

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

Chebi:185310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe