PubChemLite - (2r)-3-(phosphonooxy)-1,2-propanediyl bis(22-methyltetracosanoate) (C53H105O8P)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C53H105O8P/c1-5-49(3)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-52(54)59-47-51(48-60-62(56,57)58)61-53(55)46-42-38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-44-50(4)6-2/h49-51H,5-48H2,1-4H3,(H2,56,57,58)/t49?,50?,51-/m1/s1

InChIKey

MXUGFAGOJSRFSU-WYVSOUDLSA-N

Compound name

[(2R)-2-(22-methyltetracosanoyloxy)-3-phosphonooxypropyl] 22-methyltetracosanoate

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]+	901.76198	317.4
[M+Na]+	923.74392	316.6
[M-H]-	899.74742	303.4
[M+NH4]+	918.78852	324.4
[M+K]+	939.71786	326.5
[M+H-H2O]+	883.75196	307.6
[M+HCOO]-	945.75290	307.8
[M+CH3COO]-	959.76855	315.5
[M+Na-2H]-	921.72937	291.9
[M]+	900.75415	318.4
[M]-	900.75525	318.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.76198

317.4

[M+Na]+

923.74392

316.6

[M-H]-

899.74742

303.4

[M+NH4]+

918.78852

324.4

[M+K]+

939.71786

326.5

[M+H-H2O]+

883.75196

307.6

[M+HCOO]-

945.75290

307.8

[M+CH3COO]-

959.76855

315.5

[M+Na-2H]-

921.72937

291.9

[M]+

900.75415

318.4

[M]-

900.75525

318.4

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

(2r)-3-(phosphonooxy)-1,2-propanediyl bis(22-methyltetracosanoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe