CID 162370990

(2-oxoindol-3-yl)acetyl-coa

Structural Information

Molecular Formula
C31H43N8O18P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4C5=CC=CC=C5NC4=O)O
InChI
InChI=1S/C31H43N8O18P3S/c1-31(2,25(43)29(45)34-8-7-20(40)33-9-10-61-21(41)11-17-16-5-3-4-6-18(16)38-28(17)44)13-54-60(51,52)57-59(49,50)53-12-19-24(56-58(46,47)48)23(42)30(55-19)39-15-37-22-26(32)35-14-36-27(22)39/h3-6,14-15,17,19,23-25,30,42-43H,7-13H2,1-2H3,(H,33,40)(H,34,45)(H,38,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,19-,23-,24-,25+,30-/m1/s1
InChIKey
FNICQZVXFBLDDL-KAXUAMJNSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-(2-oxo-1,3-dihydroindol-3-yl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.1629 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.17018 273.8
[M+Na]+ 963.15212 279.6
[M-H]- 939.15562 273.0
[M+NH4]+ 958.19672 275.0
[M+K]+ 979.12606 275.9
[M+H-H2O]+ 923.16016 256.9
[M+HCOO]- 985.16110 275.7
[M+CH3COO]- 999.17675 278.5
[M+Na-2H]- 961.13757 271.1
[M]+ 940.16235 278.3
[M]- 940.16345 278.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.