PubChemLite - Pa(18:3(6z,9z,12z)/16:0) (C37H67O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C37H67O8P/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/h11,13,17-18,21,23,35H,3-10,12,14-16,19-20,22,24-34H2,1-2H3,(H2,40,41,42)/b13-11-,18-17-,23-21-/t35-/m1/s1

InChIKey

GMNDLIZNSCIYPM-WQWKIVPWSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	671.46462	261.8
[M+Na]+	693.44656	264.5
[M-H]-	669.45006	253.3
[M+NH4]+	688.49116	266.7
[M+K]+	709.42050	265.3
[M+H-H2O]+	653.45460	252.5
[M+HCOO]-	715.45554	265.7
[M+CH3COO]-	729.47119	269.5
[M+Na-2H]-	691.43201	242.5
[M]+	670.45679	259.6
[M]-	670.45789	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.46462

261.8

[M+Na]+

693.44656

264.5

[M-H]-

669.45006

253.3

[M+NH4]+

688.49116

266.7

[M+K]+

709.42050

265.3

[M+H-H2O]+

653.45460

252.5

[M+HCOO]-

715.45554

265.7

[M+CH3COO]-

729.47119

269.5

[M+Na-2H]-

691.43201

242.5

[M]+

670.45679

259.6

[M]-

670.45789

259.6

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

Pa(18:3(6z,9z,12z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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