PubChemLite - Pgp(18:1n9/18:0) (C42H82O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39-40,43H,3-16,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b19-17-/t39-,40+/m0/s1

InChIKey

WHBJDPWKSQAFDI-INSSKLQOSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate

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]+	857.53038	305.9
[M+Na]+	879.51232	301.3
[M-H]-	855.51582	299.3
[M+NH4]+	874.55692	312.4
[M+K]+	895.48626	305.5
[M+H-H2O]+	839.52036	285.8
[M+HCOO]-	901.52130	300.8
[M+CH3COO]-	915.53695	295.9
[M+Na-2H]-	877.49777	278.1
[M]+	856.52255	307.6
[M]-	856.52365	307.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.53038

305.9

[M+Na]+

879.51232

301.3

[M-H]-

855.51582

299.3

[M+NH4]+

874.55692

312.4

[M+K]+

895.48626

305.5

[M+H-H2O]+

839.52036

285.8

[M+HCOO]-

901.52130

300.8

[M+CH3COO]-

915.53695

295.9

[M+Na-2H]-

877.49777

278.1

[M]+

856.52255

307.6

[M]-

856.52365

307.6

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

Pgp(18:1n9/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe