PubChemLite - Pa(p-16:0/16:1(9z)) (C35H67O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C35H67O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-32-34(33-41-43(37,38)39)42-35(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,31,34H,3-13,15,17-28,30,32-33H2,1-2H3,(H2,37,38,39)/b16-14-,31-29-/t34-/m1/s1

InChIKey

QXUJUCDNIZRFCB-DZRJQAFYSA-N

Compound name

[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate

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]+	631.46974	255.8
[M+Na]+	653.45168	257.6
[M-H]-	629.45518	244.2
[M+NH4]+	648.49628	257.7
[M+K]+	669.42562	258.1
[M+H-H2O]+	613.45972	245.9
[M+HCOO]-	675.46066	261.2
[M+CH3COO]-	689.47631	264.2
[M+Na-2H]-	651.43713	236.1
[M]+	630.46191	253.2
[M]-	630.46301	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.46974

255.8

[M+Na]+

653.45168

257.6

[M-H]-

629.45518

244.2

[M+NH4]+

648.49628

257.7

[M+K]+

669.42562

258.1

[M+H-H2O]+

613.45972

245.9

[M+HCOO]-

675.46066

261.2

[M+CH3COO]-

689.47631

264.2

[M+Na-2H]-

651.43713

236.1

[M]+

630.46191

253.2

[M]-

630.46301

253.2

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

Pa(p-16:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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