PubChemLite - Pa(14:1(9z)/14:0) (C31H59O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)O

InChI

InChI=1S/C31H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28H2,1-2H3,(H2,34,35,36)/b11-9-/t29-/m1/s1

InChIKey

GVANAVLIALOKCA-HQGHLRICSA-N

Compound name

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

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]+	591.40208	245.5
[M+Na]+	613.38402	248.0
[M-H]-	589.38752	237.6
[M+NH4]+	608.42862	249.8
[M+K]+	629.35796	247.2
[M+H-H2O]+	573.39206	236.7
[M+HCOO]-	635.39300	250.0
[M+CH3COO]-	649.40865	255.5
[M+Na-2H]-	611.36947	227.7
[M]+	590.39425	243.4
[M]-	590.39535	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.40208

245.5

[M+Na]+

613.38402

248.0

[M-H]-

589.38752

237.6

[M+NH4]+

608.42862

249.8

[M+K]+

629.35796

247.2

[M+H-H2O]+

573.39206

236.7

[M+HCOO]-

635.39300

250.0

[M+CH3COO]-

649.40865

255.5

[M+Na-2H]-

611.36947

227.7

[M]+

590.39425

243.4

[M]-

590.39535

243.4

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

Pa(14:1(9z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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