Pgp(i-12:0/i-12:0) (C30H60O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H60O13P2/c1-25(2)17-13-9-5-7-11-15-19-29(32)39-23-28(43-30(33)20-16-12-8-6-10-14-18-26(3)4)24-42-45(37,38)41-22-27(31)21-40-44(34,35)36/h25-28,31H,5-24H2,1-4H3,(H,37,38)(H2,34,35,36)/t27-,28+/m0/s1

InChIKey

OUSBWZTXQPOWTO-WUFINQPMSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 10-methylundecanoate

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]+	691.358176	268.1
[M+Na]+	713.340118	265.9
[M-H]-	689.343624	268.0
[M+NH4]+	708.384723	277.4
[M+K]+	729.314058	266.7
[M+H-H2O]+	673.348160	250.2
[M+HCOO]-	735.349101	262.1
[M+CH3COO]-	749.364751	267.5
[M+Na-2H]-	711.325566	245.8
[M]+	690.35035142	268.7
[M]-	690.35144858	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.358176

268.1

[M+Na]+

713.340118

265.9

[M-H]-

689.343624

268.0

[M+NH4]+

708.384723

277.4

[M+K]+

729.314058

266.7

[M+H-H2O]+

673.348160

250.2

[M+HCOO]-

735.349101

262.1

[M+CH3COO]-

749.364751

267.5

[M+Na-2H]-

711.325566

245.8

[M]+

690.35035142

268.7

[M]-

690.35144858

268.7

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/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe