PubChemLite - Pc(8:0/21:0) (C37H75NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C37H74NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-37(40)46-35(33-43-36(39)29-27-25-11-9-7-2)34-45-47(41,42)44-32-31-38(3,4)5/h35H,6-34H2,1-5H3/p+1/t35-/m1/s1

InChIKey

XZKUOSQHYOWFDI-PGUFJCEWSA-O

Compound name

2-[[(2R)-2-henicosanoyloxy-3-octanoyloxypropoxy]-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]+	693.53028	273.0
[M+Na]+	715.51222	275.1
[M-H]-	691.51572	267.8
[M+NH4]+	710.55682	281.0
[M+K]+	731.48616	276.2
[M+H-H2O]+	675.52026	258.5
[M+HCOO]-	737.52120	279.3
[M+CH3COO]-	751.53685	275.6
[M+Na-2H]-	713.49767	253.3
[M]+	692.52245	271.3
[M]-	692.52355	271.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.53028

273.0

[M+Na]+

715.51222

275.1

[M-H]-

691.51572

267.8

[M+NH4]+

710.55682

281.0

[M+K]+

731.48616

276.2

[M+H-H2O]+

675.52026

258.5

[M+HCOO]-

737.52120

279.3

[M+CH3COO]-

751.53685

275.6

[M+Na-2H]-

713.49767

253.3

[M]+

692.52245

271.3

[M]-

692.52355

271.3

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

Pc(8:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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