PubChemLite - Pgpc (C29H57NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)O

InChI

InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/p+1/t26-/m1/s1

InChIKey

CDZVJFRXJAUXPP-AREMUKBSSA-O

Compound name

2-[[(2R)-2-(4-carboxybutanoyloxy)-3-hexadecanoyloxypropoxy]-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]+	611.37928	246.4
[M+Na]+	633.36122	249.0
[M-H]-	609.36472	247.1
[M+NH4]+	628.40582	255.6
[M+K]+	649.33516	246.7
[M+H-H2O]+	593.36926	232.5
[M+HCOO]-	655.37020	252.2
[M+CH3COO]-	669.38585	254.5
[M+Na-2H]-	631.34667	229.8
[M]+	610.37145	244.3
[M]-	610.37255	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.37928

246.4

[M+Na]+

633.36122

249.0

[M-H]-

609.36472

247.1

[M+NH4]+

628.40582

255.6

[M+K]+

649.33516

246.7

[M+H-H2O]+

593.36926

232.5

[M+HCOO]-

655.37020

252.2

[M+CH3COO]-

669.38585

254.5

[M+Na-2H]-

631.34667

229.8

[M]+

610.37145

244.3

[M]-

610.37255

244.3

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

Pgpc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe