PubChemLite - Schembl7698286 (C43H81O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h17-19,23,41H,3-16,20-22,24-40H2,1-2H3,(H2,46,47,48)/b19-17-,23-18-/t41-/m1/s1

InChIKey

MPBAKNRLVMUPFC-HKCQDWJSSA-N

Compound name

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

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]+	757.57418	285.2
[M+Na]+	779.55612	286.1
[M+NH4]+	774.60072	289.0
[M+K]+	795.53006	287.4
[M-H]-	755.55962	272.8
[M+Na-2H]-	777.54157	283.2
[M]+	756.56635	282.8
[M]-	756.56745	282.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.57418

285.2

[M+Na]+

779.55612

286.1

[M+NH4]+

774.60072

289.0

[M+K]+

795.53006

287.4

[M-H]-

755.55962

272.8

[M+Na-2H]-

777.54157

283.2

[M]+

756.56635

282.8

[M]-

756.56745

282.8

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

Schembl7698286

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe