PubChemLite - Pa(18:1(9z)/16:1(9z)) (C37H69O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m1/s1

InChIKey

ABDVMXLJKAKVKI-YFFVWHPVSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (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]+	673.48028	263.8
[M+Na]+	695.46222	265.9
[M-H]-	671.46572	254.4
[M+NH4]+	690.50682	268.3
[M+K]+	711.43616	267.1
[M+H-H2O]+	655.47026	254.4
[M+HCOO]-	717.47120	266.8
[M+CH3COO]-	731.48685	270.7
[M+Na-2H]-	693.44767	244.0
[M]+	672.47245	261.8
[M]-	672.47355	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.48028

263.8

[M+Na]+

695.46222

265.9

[M-H]-

671.46572

254.4

[M+NH4]+

690.50682

268.3

[M+K]+

711.43616

267.1

[M+H-H2O]+

655.47026

254.4

[M+HCOO]-

717.47120

266.8

[M+CH3COO]-

731.48685

270.7

[M+Na-2H]-

693.44767

244.0

[M]+

672.47245

261.8

[M]-

672.47355

261.8

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

Pa(18:1(9z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe