PubChemLite - Pgp(a-13:0/i-18:0) (C37H74O13P2)

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)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C37H74O13P2/c1-5-33(4)25-21-17-14-15-18-22-26-36(39)46-30-35(31-49-52(44,45)48-29-34(38)28-47-51(41,42)43)50-37(40)27-23-19-13-11-9-7-6-8-10-12-16-20-24-32(2)3/h32-35,38H,5-31H2,1-4H3,(H,44,45)(H2,41,42,43)/t33?,34-,35+/m0/s1

InChIKey

ZDQNRYGQHQLQGK-ZYVKZGOESA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 16-methylheptadecanoate

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]+	789.46773	291.5
[M+Na]+	811.44967	288.1
[M-H]-	787.45317	288.8
[M+NH4]+	806.49427	300.7
[M+K]+	827.42361	291.7
[M+H-H2O]+	771.45771	272.9
[M+HCOO]-	833.45865	282.6
[M+CH3COO]-	847.47430	285.6
[M+Na-2H]-	809.43512	266.4
[M]+	788.45990	293.3
[M]-	788.46100	293.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.46773

291.5

[M+Na]+

811.44967

288.1

[M-H]-

787.45317

288.8

[M+NH4]+

806.49427

300.7

[M+K]+

827.42361

291.7

[M+H-H2O]+

771.45771

272.9

[M+HCOO]-

833.45865

282.6

[M+CH3COO]-

847.47430

285.6

[M+Na-2H]-

809.43512

266.4

[M]+

788.45990

293.3

[M]-

788.46100

293.3

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/i-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe