PubChemLite - Chebi:62863 (C45H82O15P2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(OCC(O)COP(=O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O

InChI

InChI=1S/C45H82O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43,46-48H,3-10,15-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1

InChIKey

LNDZCACUIYQVRO-XWAAZOOPSA-N

Compound name

[(2R)-2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	925.52018	319.1
[M+Na]+	947.50212	314.1
[M-H]-	923.50562	315.7
[M+NH4]+	942.54672	327.1
[M+K]+	963.47606	318.4
[M+H-H2O]+	907.51016	298.4
[M+HCOO]-	969.51110	310.6
[M+CH3COO]-	983.52675	301.9
[M+Na-2H]-	945.48757	290.4
[M]+	924.51235	322.7
[M]-	924.51345	322.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.52018

319.1

[M+Na]+

947.50212

314.1

[M-H]-

923.50562

315.7

[M+NH4]+

942.54672

327.1

[M+K]+

963.47606

318.4

[M+H-H2O]+

907.51016

298.4

[M+HCOO]-

969.51110

310.6

[M+CH3COO]-

983.52675

301.9

[M+Na-2H]-

945.48757

290.4

[M]+

924.51235

322.7

[M]-

924.51345

322.7

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

Chebi:62863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe