PubChemLite - 2,4,4-trimethylpentanoyl-coa (C29H50N7O17P3S)

Structural Information

Molecular Formula

SMILES

CC(CC(C)(C)C)C(=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/c1-16(11-28(2,3)4)27(41)57-10-9-31-18(37)7-8-32-25(40)22(39)29(5,6)13-50-56(47,48)53-55(45,46)49-12-17-21(52-54(42,43)44)20(38)26(51-17)36-15-35-19-23(30)33-14-34-24(19)36/h14-17,20-22,26,38-39H,7-13H2,1-6H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

InChIKey

OOVNNOOVFLYIFG-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] 2,4,4-trimethylpentanethioate

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	263.8
[M+Na]+	916.20889	269.1
[M-H]-	892.21239	264.3
[M+NH4]+	911.25349	265.1
[M+K]+	932.18283	261.5
[M+H-H2O]+	876.21693	247.3
[M+HCOO]-	938.21787	266.2
[M+CH3COO]-	952.23352	269.3
[M+Na-2H]-	914.19434	268.5
[M]+	893.21912	268.1
[M]-	893.22022	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

894.22695

263.8

[M+Na]+

916.20889

269.1

[M-H]-

892.21239

264.3

[M+NH4]+

911.25349

265.1

[M+K]+

932.18283

261.5

[M+H-H2O]+

876.21693

247.3

[M+HCOO]-

938.21787

266.2

[M+CH3COO]-

952.23352

269.3

[M+Na-2H]-

914.19434

268.5

[M]+

893.21912

268.1

[M]-

893.22022

268.1

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

2,4,4-trimethylpentanoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe