PubChemLite - Phooa-pc (C32H61NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/p+1/b21-19+/t29?,30-/m1/s1

InChIKey

LQATVQHXAXOSAU-IAPGDYFDSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]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]+	651.41058	254.6
[M+Na]+	673.39252	257.2
[M-H]-	649.39602	255.0
[M+NH4]+	668.43712	264.1
[M+K]+	689.36646	255.7
[M+H-H2O]+	633.40056	240.4
[M+HCOO]-	695.40150	260.0
[M+CH3COO]-	709.41715	261.3
[M+Na-2H]-	671.37797	237.2
[M]+	650.40275	252.4
[M]-	650.40385	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.41058

254.6

[M+Na]+

673.39252

257.2

[M-H]-

649.39602

255.0

[M+NH4]+

668.43712

264.1

[M+K]+

689.36646

255.7

[M+H-H2O]+

633.40056

240.4

[M+HCOO]-

695.40150

260.0

[M+CH3COO]-

709.41715

261.3

[M+Na-2H]-

671.37797

237.2

[M]+

650.40275

252.4

[M]-

650.40385

252.4

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

Phooa-pc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe