PubChemLite - Pgp(i-13:0/a-17:0) (C36H72O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H72O13P2/c1-5-32(4)24-20-16-12-8-6-7-9-13-18-22-26-36(39)49-34(30-48-51(43,44)47-28-33(37)27-46-50(40,41)42)29-45-35(38)25-21-17-14-10-11-15-19-23-31(2)3/h31-34,37H,5-30H2,1-4H3,(H,43,44)(H2,40,41,42)/t32?,33-,34+/m0/s1

InChIKey

YHZXEQGOGNEAHT-PRIWKQAOSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-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]+	775.45208	288.2
[M+Na]+	797.43402	285.0
[M-H]-	773.43752	285.9
[M+NH4]+	792.47862	297.5
[M+K]+	813.40796	288.2
[M+H-H2O]+	757.44206	269.7
[M+HCOO]-	819.44300	279.8
[M+CH3COO]-	833.45865	283.0
[M+Na-2H]-	795.41947	263.5
[M]+	774.44425	289.9
[M]-	774.44535	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.45208

288.2

[M+Na]+

797.43402

285.0

[M-H]-

773.43752

285.9

[M+NH4]+

792.47862

297.5

[M+K]+

813.40796

288.2

[M+H-H2O]+

757.44206

269.7

[M+HCOO]-

819.44300

279.8

[M+CH3COO]-

833.45865

283.0

[M+Na-2H]-

795.41947

263.5

[M]+

774.44425

289.9

[M]-

774.44535

289.9

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

Pgp(i-13:0/a-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe