PubChemLite - Pa(18:4(6z,9z,12z,15z)/14:1(9z)) (C35H59O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H59O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3,(H2,38,39,40)/b7-5-,12-10-,13-11-,17-16-,21-20-/t33-/m1/s1

InChIKey

HESQBOWQNIULMY-XBJVZKNASA-N

Compound name

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	639.40208	251.5
[M+Na]+	661.38402	255.7
[M-H]-	637.38752	245.4
[M+NH4]+	656.42862	257.1
[M+K]+	677.35796	254.7
[M+H-H2O]+	621.39206	242.5
[M+HCOO]-	683.39300	257.8
[M+CH3COO]-	697.40865	261.4
[M+Na-2H]-	659.36947	234.0
[M]+	638.39425	248.8
[M]-	638.39535	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.40208

251.5

[M+Na]+

661.38402

255.7

[M-H]-

637.38752

245.4

[M+NH4]+

656.42862

257.1

[M+K]+

677.35796

254.7

[M+H-H2O]+

621.39206

242.5

[M+HCOO]-

683.39300

257.8

[M+CH3COO]-

697.40865

261.4

[M+Na-2H]-

659.36947

234.0

[M]+

638.39425

248.8

[M]-

638.39535

248.8

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

Pa(18:4(6z,9z,12z,15z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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