PubChemLite - Capryloyl-coa (C29H50N7O17P3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

InChI

InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

InChIKey

KQMZYOXOBSXMII-UHFFFAOYSA-N

Compound name

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octanethioate

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]+	894.22695	269.9
[M+Na]+	916.20889	274.5
[M-H]-	892.21239	268.8
[M+NH4]+	911.25349	270.6
[M+K]+	932.18283	268.1
[M+H-H2O]+	876.21693	253.5
[M+HCOO]-	938.21787	271.5
[M+CH3COO]-	952.23352	274.5
[M+Na-2H]-	914.19434	272.6
[M]+	893.21912	271.8
[M]-	893.22022	271.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

894.22695

269.9

[M+Na]+

916.20889

274.5

[M-H]-

892.21239

268.8

[M+NH4]+

911.25349

270.6

[M+K]+

932.18283

268.1

[M+H-H2O]+

876.21693

253.5

[M+HCOO]-

938.21787

271.5

[M+CH3COO]-

952.23352

274.5

[M+Na-2H]-

914.19434

272.6

[M]+

893.21912

271.8

[M]-

893.22022

271.8

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

Capryloyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe