PubChemLite - Pgp(18:0/16:0) (C40H80O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H80O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41H,3-36H2,1-2H3,(H,47,48)(H2,44,45,46)/t37-,38+/m0/s1

InChIKey

XHQRSMDNNVZHKZ-QPPIDDCLSA-N

Compound name

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

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]+	831.51473	301.6
[M+Na]+	853.49667	296.7
[M-H]-	829.50017	294.9
[M+NH4]+	848.54127	307.8
[M+K]+	869.47061	300.6
[M+H-H2O]+	813.50471	281.6
[M+HCOO]-	875.50565	296.4
[M+CH3COO]-	889.52130	292.0
[M+Na-2H]-	851.48212	274.0
[M]+	830.50690	303.1
[M]-	830.50800	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.51473

301.6

[M+Na]+

853.49667

296.7

[M-H]-

829.50017

294.9

[M+NH4]+

848.54127

307.8

[M+K]+

869.47061

300.6

[M+H-H2O]+

813.50471

281.6

[M+HCOO]-

875.50565

296.4

[M+CH3COO]-

889.52130

292.0

[M+Na-2H]-

851.48212

274.0

[M]+

830.50690

303.1

[M]-

830.50800

303.1

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

Pgp(18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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