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]+ 941.170176 273.8
[M+Na]+ 963.152118 279.6
[M-H]- 939.155624 273.0
[M+NH4]+ 958.196723 275.0
[M+K]+ 979.126058 275.9
[M+H-H2O]+ 923.160160 256.9
[M+HCOO]- 985.161101 275.7
[M+CH3COO]- 999.176751 278.5
[M+Na-2H]- 961.137566 271.1
[M]+ 940.16235142 278.3
[M]- 940.16344858 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.