PubChemLite - Gpetn(24:1/24:0) (C53H104NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C53H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,51H,3-16,18,20-50,54H2,1-2H3,(H,57,58)/b19-17-/t51-/m1/s1

InChIKey

JZXSVMHUXKEUFV-BZVMUSGZSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate

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]+	914.75722	318.8
[M+Na]+	936.73916	319.3
[M-H]-	912.74266	304.7
[M+NH4]+	931.78376	323.1
[M+K]+	952.71310	326.4
[M+H-H2O]+	896.74720	307.5
[M+HCOO]-	958.74814	313.8
[M+CH3COO]-	972.76379	320.3
[M+Na-2H]-	934.72461	292.6
[M]+	913.74939	316.9
[M]-	913.75049	316.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

914.75722

318.8

[M+Na]+

936.73916

319.3

[M-H]-

912.74266

304.7

[M+NH4]+

931.78376

323.1

[M+K]+

952.71310

326.4

[M+H-H2O]+

896.74720

307.5

[M+HCOO]-

958.74814

313.8

[M+CH3COO]-

972.76379

320.3

[M+Na-2H]-

934.72461

292.6

[M]+

913.74939

316.9

[M]-

913.75049

316.9

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

Gpetn(24:1/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe