Pgp(i-14:0/a-13:0) (C33H66O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H66O13P2/c1-5-29(4)21-17-13-10-11-15-19-23-33(36)46-31(27-45-48(40,41)44-25-30(34)24-43-47(37,38)39)26-42-32(35)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/t29?,30-,31+/m0/s1

InChIKey

ZANZEFHWVVZWAB-CJZYSFCQSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate

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]+	733.405176	278.2
[M+Na]+	755.387118	275.5
[M-H]-	731.390624	277.0
[M+NH4]+	750.431723	287.5
[M+K]+	771.361058	277.5
[M+H-H2O]+	715.395160	260.0
[M+HCOO]-	777.396101	271.0
[M+CH3COO]-	791.411751	275.3
[M+Na-2H]-	753.372566	254.7
[M]+	732.39735142	279.4
[M]-	732.39844858	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.405176

278.2

[M+Na]+

755.387118

275.5

[M-H]-

731.390624

277.0

[M+NH4]+

750.431723

287.5

[M+K]+

771.361058

277.5

[M+H-H2O]+

715.395160

260.0

[M+HCOO]-

777.396101

271.0

[M+CH3COO]-

791.411751

275.3

[M+Na-2H]-

753.372566

254.7

[M]+

732.39735142

279.4

[M]-

732.39844858

279.4

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

Pgp(i-14:0/a-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe