PubChemLite - Pc(10:0/18:2) (C36H69NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C36H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h14-15,17-18,34H,6-13,16,19-33H2,1-5H3/p+1/b15-14-,18-17-/t34-/m1/s1

InChIKey

PBJQRVBOQXJAHG-VJOZURCUSA-O

Compound name

2-[[(2R)-3-decanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	675.48338	265.2
[M+Na]+	697.46532	268.8
[M-H]-	673.46882	262.1
[M+NH4]+	692.50992	274.0
[M+K]+	713.43926	268.5
[M+H-H2O]+	657.47336	251.0
[M+HCOO]-	719.47430	273.6
[M+CH3COO]-	733.48995	269.9
[M+Na-2H]-	695.45077	247.0
[M]+	674.47555	263.1
[M]-	674.47665	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.48338

265.2

[M+Na]+

697.46532

268.8

[M-H]-

673.46882

262.1

[M+NH4]+

692.50992

274.0

[M+K]+

713.43926

268.5

[M+H-H2O]+

657.47336

251.0

[M+HCOO]-

719.47430

273.6

[M+CH3COO]-

733.48995

269.9

[M+Na-2H]-

695.45077

247.0

[M]+

674.47555

263.1

[M]-

674.47665

263.1

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

Pc(10:0/18:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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