PubChemLite - Pgp(i-12:0/i-20:0) (C38H76O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H76O13P2/c1-33(2)25-21-17-13-11-9-7-5-6-8-10-12-14-20-24-28-38(41)51-36(31-47-37(40)27-23-19-16-15-18-22-26-34(3)4)32-50-53(45,46)49-30-35(39)29-48-52(42,43)44/h33-36,39H,5-32H2,1-4H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1

InChIKey

SRSRAJUJYRDXMK-MPQUPPDSSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 18-methylnonadecanoate

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]+	803.48342	294.7
[M+Na]+	825.46536	291.2
[M-H]-	801.46886	291.6
[M+NH4]+	820.50996	304.0
[M+K]+	841.43930	295.2
[M+H-H2O]+	785.47340	276.0
[M+HCOO]-	847.47434	285.5
[M+CH3COO]-	861.48999	288.1
[M+Na-2H]-	823.45081	269.2
[M]+	802.47559	296.8
[M]-	802.47669	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.48342

294.7

[M+Na]+

825.46536

291.2

[M-H]-

801.46886

291.6

[M+NH4]+

820.50996

304.0

[M+K]+

841.43930

295.2

[M+H-H2O]+

785.47340

276.0

[M+HCOO]-

847.47434

285.5

[M+CH3COO]-

861.48999

288.1

[M+Na-2H]-

823.45081

269.2

[M]+

802.47559

296.8

[M]-

802.47669

296.8

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-20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe