PubChemLite - Pa(20:3(8z,11z,14z)/14:0) (C37H67O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,35H,3-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b13-11-,17-16-,20-19-/t35-/m1/s1

InChIKey

BBENHAJMOIPPAF-WAWAFNTHSA-N

Compound name

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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	263.0
[M+Na]+	693.44656	264.9
[M+NH4]+	688.49116	266.9
[M+K]+	709.42050	265.0
[M-H]-	669.45006	253.3
[M+Na-2H]-	691.43201	263.3
[M]+	670.45679	261.3
[M]-	670.45789	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.46462

263.0

[M+Na]+

693.44656

264.9

[M+NH4]+

688.49116

266.9

[M+K]+

709.42050

265.0

[M-H]-

669.45006

253.3

[M+Na-2H]-

691.43201

263.3

[M]+

670.45679

261.3

[M]-

670.45789

261.3

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

Pa(20:3(8z,11z,14z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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