PubChemLite - Pa(22:0/19:1(9z)) (C44H85O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCCC

InChI

InChI=1S/C44H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h20,24,42H,3-19,21-23,25-41H2,1-2H3,(H2,47,48,49)/b24-20-/t42-/m1/s1

InChIKey

LLKCIINSXVBRON-MLIYJITJSA-N

Compound name

[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate

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]+	773.60548	288.8
[M+Na]+	795.58742	289.0
[M-H]-	771.59092	275.9
[M+NH4]+	790.63202	292.8
[M+K]+	811.56136	293.6
[M+H-H2O]+	755.59546	278.6
[M+HCOO]-	817.59640	288.2
[M+CH3COO]-	831.61205	290.6
[M+Na-2H]-	793.57287	265.6
[M]+	772.59765	287.6
[M]-	772.59875	287.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.60548

288.8

[M+Na]+

795.58742

289.0

[M-H]-

771.59092

275.9

[M+NH4]+

790.63202

292.8

[M+K]+

811.56136

293.6

[M+H-H2O]+

755.59546

278.6

[M+HCOO]-

817.59640

288.2

[M+CH3COO]-

831.61205

290.6

[M+Na-2H]-

793.57287

265.6

[M]+

772.59765

287.6

[M]-

772.59875

287.6

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

Pa(22:0/19:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe