PubChemLite - [[(z)-octadec-9-enoyl]oxy-propanoyloxyphosphoryl] (z)-octadec-9-enoate (C39H71O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC

InChI

InChI=1S/C39H71O7P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)45-47(43,44-37(40)6-3)46-39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22H,4-18,23-36H2,1-3H3/b21-19-,22-20-

InChIKey

AJEDCYTZMONNBP-WRBBJXAJSA-N

Compound name

[[(Z)-octadec-9-enoyl]oxy-propanoyloxyphosphoryl] (Z)-octadec-9-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]+	683.50098	269.1
[M+Na]+	705.48292	274.0
[M-H]-	681.48642	260.1
[M+NH4]+	700.52752	277.9
[M+K]+	721.45686	275.6
[M+H-H2O]+	665.49096	261.9
[M+HCOO]-	727.49190	275.6
[M+CH3COO]-	741.50755	277.7
[M+Na-2H]-	703.46837	250.8
[M]+	682.49315	269.1
[M]-	682.49425	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.50098

269.1

[M+Na]+

705.48292

274.0

[M-H]-

681.48642

260.1

[M+NH4]+

700.52752

277.9

[M+K]+

721.45686

275.6

[M+H-H2O]+

665.49096

261.9

[M+HCOO]-

727.49190

275.6

[M+CH3COO]-

741.50755

277.7

[M+Na-2H]-

703.46837

250.8

[M]+

682.49315

269.1

[M]-

682.49425

269.1

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

[[(z)-octadec-9-enoyl]oxy-propanoyloxyphosphoryl] (z)-octadec-9-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe