PubChemLite - Pgp(i-12:0/a-21:0) (C39H78O13P2)

Structural Information

Molecular Formula

SMILES

CCC(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/C39H78O13P2/c1-5-35(4)27-23-19-14-12-10-8-6-7-9-11-13-15-21-25-29-39(42)52-37(32-48-38(41)28-24-20-17-16-18-22-26-34(2)3)33-51-54(46,47)50-31-36(40)30-49-53(43,44)45/h34-37,40H,5-33H2,1-4H3,(H,46,47)(H2,43,44,45)/t35?,36-,37+/m0/s1

InChIKey

RUJBBGHHFXRLOI-AYZHLZKXSA-N

Compound name

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

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]+	817.49904	297.9
[M+Na]+	839.48098	294.2
[M-H]-	815.48448	294.5
[M+NH4]+	834.52558	307.2
[M+K]+	855.45492	298.7
[M+H-H2O]+	799.48902	279.2
[M+HCOO]-	861.48996	288.3
[M+CH3COO]-	875.50561	290.6
[M+Na-2H]-	837.46643	272.1
[M]+	816.49121	300.2
[M]-	816.49231	300.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.49904

297.9

[M+Na]+

839.48098

294.2

[M-H]-

815.48448

294.5

[M+NH4]+

834.52558

307.2

[M+K]+

855.45492

298.7

[M+H-H2O]+

799.48902

279.2

[M+HCOO]-

861.48996

288.3

[M+CH3COO]-

875.50561

290.6

[M+Na-2H]-

837.46643

272.1

[M]+

816.49121

300.2

[M]-

816.49231

300.2

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/a-21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe