PubChemLite - 4-methyloctanoyl-coa (C30H52N7O17P3S)

Structural Information

Molecular Formula

SMILES

CCCCC(C)CCC(=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/C30H52N7O17P3S/c1-5-6-7-18(2)8-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)

InChIKey

NPMPJOBNMGWPOO-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] 4-methyloctanethioate

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]+	908.24263	271.1
[M+Na]+	930.22457	275.6
[M-H]-	906.22807	270.8
[M+NH4]+	925.26917	272.0
[M+K]+	946.19851	268.8
[M+H-H2O]+	890.23261	254.4
[M+HCOO]-	952.23355	272.9
[M+CH3COO]-	966.24920	275.8
[M+Na-2H]-	928.21002	275.2
[M]+	907.23480	275.0
[M]-	907.23590	275.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

908.24263

271.1

[M+Na]+

930.22457

275.6

[M-H]-

906.22807

270.8

[M+NH4]+

925.26917

272.0

[M+K]+

946.19851

268.8

[M+H-H2O]+

890.23261

254.4

[M+HCOO]-

952.23355

272.9

[M+CH3COO]-

966.24920

275.8

[M+Na-2H]-

928.21002

275.2

[M]+

907.23480

275.0

[M]-

907.23590

275.0

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

4-methyloctanoyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe