1213783-80-2 (C34H71NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3/p+1/t33-/m1/s1

InChIKey

WSDKRPCAPHRNNZ-MGBGTMOVSA-O

Compound name

2-[[(2R)-3-hexacosanoyloxy-2-hydroxypropoxy]-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]+	637.504076	261.6
[M+Na]+	659.486018	262.6
[M-H]-	635.489524	254.1
[M+NH4]+	654.530623	264.7
[M+K]+	675.459958	262.5
[M+H-H2O]+	619.494060	245.4
[M+HCOO]-	681.495001	269.1
[M+CH3COO]-	695.510651	264.5
[M+Na-2H]-	657.471466	241.6
[M]+	636.49625142	257.9
[M]-	636.49734858	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.504076

261.6

[M+Na]+

659.486018

262.6

[M-H]-

635.489524

254.1

[M+NH4]+

654.530623

264.7

[M+K]+

675.459958

262.5

[M+H-H2O]+

619.494060

245.4

[M+HCOO]-

681.495001

269.1

[M+CH3COO]-

695.510651

264.5

[M+Na-2H]-

657.471466

241.6

[M]+

636.49625142

257.9

[M]-

636.49734858

257.9

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

1213783-80-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe