PubChemLite - Pgp(16:0/16:0) (C38H76O13P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1

InChIKey

ONJBJMDJKLHMEK-MPQUPPDSSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] hexadecanoate

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	295.2
[M+Na]+	825.46536	290.6
[M-H]-	801.46886	289.2
[M+NH4]+	820.50996	301.3
[M+K]+	841.43930	293.6
[M+H-H2O]+	785.47340	275.3
[M+HCOO]-	847.47434	290.8
[M+CH3COO]-	861.48999	287.0
[M+Na-2H]-	823.45081	268.3
[M]+	802.47559	296.2
[M]-	802.47669	296.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.48342

295.2

[M+Na]+

825.46536

290.6

[M-H]-

801.46886

289.2

[M+NH4]+

820.50996

301.3

[M+K]+

841.43930

293.6

[M+H-H2O]+

785.47340

275.3

[M+HCOO]-

847.47434

290.8

[M+CH3COO]-

861.48999

287.0

[M+Na-2H]-

823.45081

268.3

[M]+

802.47559

296.2

[M]-

802.47669

296.2

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

Pgp(16:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe