Pg(a-13:0/i-16:0) (C35H69O10P)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C35H69O10P/c1-5-31(4)23-19-15-12-13-16-20-24-34(38)42-28-33(29-44-46(40,41)43-27-32(37)26-36)45-35(39)25-21-17-11-9-7-6-8-10-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/t31?,32-,33+/m0/s1

InChIKey

WVHZSAJVYKEYON-ADIDXWPESA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate

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]+	681.470076	266.8
[M+Na]+	703.452018	267.3
[M-H]-	679.455524	261.7
[M+NH4]+	698.496623	274.5
[M+K]+	719.425958	270.1
[M+H-H2O]+	663.460060	258.1
[M+HCOO]-	725.461001	259.6
[M+CH3COO]-	739.476651	271.2
[M+Na-2H]-	701.437466	247.0
[M]+	680.46225142	265.9
[M]-	680.46334858	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.470076

266.8

[M+Na]+

703.452018

267.3

[M-H]-

679.455524

261.7

[M+NH4]+

698.496623

274.5

[M+K]+

719.425958

270.1

[M+H-H2O]+

663.460060

258.1

[M+HCOO]-

725.461001

259.6

[M+CH3COO]-

739.476651

271.2

[M+Na-2H]-

701.437466

247.0

[M]+

680.46225142

265.9

[M]-

680.46334858

265.9

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

Pg(a-13:0/i-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe