PubChemLite - Pa(22:0/14:1(9z)) (C39H75O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,37H,3-9,11,13-36H2,1-2H3,(H2,42,43,44)/b12-10-/t37-/m1/s1

InChIKey

NXGJGXCLVPUPSE-CAPKZEEOSA-N

Compound name

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 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]+	703.52724	272.6
[M+Na]+	725.50918	273.6
[M-H]-	701.51268	261.6
[M+NH4]+	720.55378	276.7
[M+K]+	741.48312	276.2
[M+H-H2O]+	685.51722	262.9
[M+HCOO]-	747.51816	273.9
[M+CH3COO]-	761.53381	277.4
[M+Na-2H]-	723.49463	251.4
[M]+	702.51941	270.9
[M]-	702.52051	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.52724

272.6

[M+Na]+

725.50918

273.6

[M-H]-

701.51268

261.6

[M+NH4]+

720.55378

276.7

[M+K]+

741.48312

276.2

[M+H-H2O]+

685.51722

262.9

[M+HCOO]-

747.51816

273.9

[M+CH3COO]-

761.53381

277.4

[M+Na-2H]-

723.49463

251.4

[M]+

702.51941

270.9

[M]-

702.52051

270.9

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

Pa(22:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe