PubChemLite - Pa(16:1(9z)/18:4(6z,9z,12z,15z)) (C37H63O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H63O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,35H,3-4,6,8-10,12,15,19-21,23,25-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,16-14-,18-17-,24-22-/t35-/m1/s1

InChIKey

BFIPEVOROCYTEM-FFFGOBCWSA-N

Compound name

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	667.43338	258.1
[M+Na]+	689.41532	262.0
[M-H]-	665.41882	251.3
[M+NH4]+	684.45992	263.7
[M+K]+	705.38926	261.9
[M+H-H2O]+	649.42336	248.9
[M+HCOO]-	711.42430	263.7
[M+CH3COO]-	725.43995	266.9
[M+Na-2H]-	687.40077	239.8
[M]+	666.42555	255.6
[M]-	666.42665	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.43338

258.1

[M+Na]+

689.41532

262.0

[M-H]-

665.41882

251.3

[M+NH4]+

684.45992

263.7

[M+K]+

705.38926

261.9

[M+H-H2O]+

649.42336

248.9

[M+HCOO]-

711.42430

263.7

[M+CH3COO]-

725.43995

266.9

[M+Na-2H]-

687.40077

239.8

[M]+

666.42555

255.6

[M]-

666.42665

255.6

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

Pa(16:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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