PubChemLite - Pa(20:0/14:1(9z)) (C37H71O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C37H71O8P/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/h10,12,35H,3-9,11,13-34H2,1-2H3,(H2,40,41,42)/b12-10-/t35-/m1/s1

InChIKey

YHKNHIDUXRRKSN-YPZHICNLSA-N

Compound name

[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] icosanoate

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]+	675.49593	266.0
[M+Na]+	697.47787	267.3
[M-H]-	673.48137	255.7
[M+NH4]+	692.52247	270.1
[M+K]+	713.45181	269.1
[M+H-H2O]+	657.48591	256.5
[M+HCOO]-	719.48685	268.1
[M+CH3COO]-	733.50250	272.0
[M+Na-2H]-	695.46332	245.6
[M]+	674.48810	264.1
[M]-	674.48920	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.49593

266.0

[M+Na]+

697.47787

267.3

[M-H]-

673.48137

255.7

[M+NH4]+

692.52247

270.1

[M+K]+

713.45181

269.1

[M+H-H2O]+

657.48591

256.5

[M+HCOO]-

719.48685

268.1

[M+CH3COO]-

733.50250

272.0

[M+Na-2H]-

695.46332

245.6

[M]+

674.48810

264.1

[M]-

674.48920

264.1

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

Pa(20:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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