5-oxo-4,5-dihydrothiophene-2-carboxyl-coa (C26H38N7O18P3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CCC(=O)S4)O

InChI

InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,36-37H,4-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)

InChIKey

QYDJDIIVXSRXNI-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-oxo-3H-thiophene-5-carbothioate

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]+	894.100076	261.0
[M+Na]+	916.082018	268.5
[M-H]-	892.085524	262.1
[M+NH4]+	911.126623	263.5
[M+K]+	932.055958	264.7
[M+H-H2O]+	876.090060	246.0
[M+HCOO]-	938.091001	264.5
[M+CH3COO]-	952.106651	267.5
[M+Na-2H]-	914.067466	261.4
[M]+	893.09225142	268.6
[M]-	893.09334858	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

894.100076

261.0

[M+Na]+

916.082018

268.5

[M-H]-

892.085524

262.1

[M+NH4]+

911.126623

263.5

[M+K]+

932.055958

264.7

[M+H-H2O]+

876.090060

246.0

[M+HCOO]-

938.091001

264.5

[M+CH3COO]-

952.106651

267.5

[M+Na-2H]-

914.067466

261.4

[M]+

893.09225142

268.6

[M]-

893.09334858

268.6

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

5-oxo-4,5-dihydrothiophene-2-carboxyl-coa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe