PubChemLite - Pgp(i-12:0/i-17:0) (C35H70O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H70O13P2/c1-30(2)22-18-14-10-8-6-5-7-9-11-17-21-25-35(38)48-33(28-44-34(37)24-20-16-13-12-15-19-23-31(3)4)29-47-50(42,43)46-27-32(36)26-45-49(39,40)41/h30-33,36H,5-29H2,1-4H3,(H,42,43)(H2,39,40,41)/t32-,33+/m0/s1

InChIKey

SLROIOJGZFKAOJ-JHOUSYSJSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate

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]+	761.43642	284.9
[M+Na]+	783.41836	281.8
[M-H]-	759.42186	282.9
[M+NH4]+	778.46296	294.2
[M+K]+	799.39230	284.7
[M+H-H2O]+	743.42640	266.5
[M+HCOO]-	805.42734	276.9
[M+CH3COO]-	819.44299	280.5
[M+Na-2H]-	781.40381	260.6
[M]+	760.42859	286.4
[M]-	760.42969	286.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.43642

284.9

[M+Na]+

783.41836

281.8

[M-H]-

759.42186

282.9

[M+NH4]+

778.46296

294.2

[M+K]+

799.39230

284.7

[M+H-H2O]+

743.42640

266.5

[M+HCOO]-

805.42734

276.9

[M+CH3COO]-

819.44299

280.5

[M+Na-2H]-

781.40381

260.6

[M]+

760.42859

286.4

[M]-

760.42969

286.4

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-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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