PubChemLite - Pa(20:1(11z)/22:0) (C45H87O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O

InChI

InChI=1S/C45H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,43H,3-17,19,21-42H2,1-2H3,(H2,48,49,50)/b20-18-/t43-/m1/s1

InChIKey

OGNZBFVTOLUAJI-KAKKGSANSA-N

Compound name

[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] 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]+	787.62111	292.0
[M+Na]+	809.60305	292.0
[M-H]-	785.60655	278.7
[M+NH4]+	804.64765	296.0
[M+K]+	825.57699	297.1
[M+H-H2O]+	769.61109	281.7
[M+HCOO]-	831.61203	291.0
[M+CH3COO]-	845.62768	293.2
[M+Na-2H]-	807.58850	268.4
[M]+	786.61328	290.8
[M]-	786.61438	290.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.62111

292.0

[M+Na]+

809.60305

292.0

[M-H]-

785.60655

278.7

[M+NH4]+

804.64765

296.0

[M+K]+

825.57699

297.1

[M+H-H2O]+

769.61109

281.7

[M+HCOO]-

831.61203

291.0

[M+CH3COO]-

845.62768

293.2

[M+Na-2H]-

807.58850

268.4

[M]+

786.61328

290.8

[M]-

786.61438

290.8

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

Pa(20:1(11z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe