PubChemLite - Pgp(a-13:0/a-13:0) (C32H64O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H64O13P2/c1-5-27(3)19-15-11-7-9-13-17-21-31(34)41-25-30(26-44-47(39,40)43-24-29(33)23-42-46(36,37)38)45-32(35)22-18-14-10-8-12-16-20-28(4)6-2/h27-30,33H,5-26H2,1-4H3,(H,39,40)(H2,36,37,38)/t27?,28?,29-,30+/m0/s1

InChIKey

PCMDFLYNWMRFQV-KPQOGYOCSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 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]+	719.38948	274.8
[M+Na]+	741.37142	272.4
[M-H]-	717.37492	274.1
[M+NH4]+	736.41602	284.2
[M+K]+	757.34536	273.9
[M+H-H2O]+	701.37946	256.8
[M+HCOO]-	763.38040	268.1
[M+CH3COO]-	777.39605	272.8
[M+Na-2H]-	739.35687	251.8
[M]+	718.38165	275.8
[M]-	718.38275	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.38948

274.8

[M+Na]+

741.37142

272.4

[M-H]-

717.37492

274.1

[M+NH4]+

736.41602

284.2

[M+K]+

757.34536

273.9

[M+H-H2O]+

701.37946

256.8

[M+HCOO]-

763.38040

268.1

[M+CH3COO]-

777.39605

272.8

[M+Na-2H]-

739.35687

251.8

[M]+

718.38165

275.8

[M]-

718.38275

275.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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