Pgp(i-12:0/a-13:0) (C31H62O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H62O13P2/c1-5-27(4)19-15-11-7-9-13-17-21-31(34)44-29(24-40-30(33)20-16-12-8-6-10-14-18-26(2)3)25-43-46(38,39)42-23-28(32)22-41-45(35,36)37/h26-29,32H,5-25H2,1-4H3,(H,38,39)(H2,35,36,37)/t27?,28-,29+/m0/s1

InChIKey

BRUXTEQPDDGVPM-CVWZLOPKSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 10-methyldodecanoate

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]+	705.373876	271.5
[M+Na]+	727.355818	269.1
[M-H]-	703.359324	271.1
[M+NH4]+	722.400423	280.8
[M+K]+	743.329758	270.3
[M+H-H2O]+	687.363860	253.5
[M+HCOO]-	749.364801	265.1
[M+CH3COO]-	763.380451	270.2
[M+Na-2H]-	725.341266	248.8
[M]+	704.36605142	272.3
[M]-	704.36714858	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.373876

271.5

[M+Na]+

727.355818

269.1

[M-H]-

703.359324

271.1

[M+NH4]+

722.400423

280.8

[M+K]+

743.329758

270.3

[M+H-H2O]+

687.363860

253.5

[M+HCOO]-

749.364801

265.1

[M+CH3COO]-

763.380451

270.2

[M+Na-2H]-

725.341266

248.8

[M]+

704.36605142

272.3

[M]-

704.36714858

272.3

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

Pgp(i-12:0/a-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe