CID 162370982

3-(2-aminophenyl)succinyl-coa

Structural Information

Molecular Formula
C31H45N8O19P3S
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)CC(C4=CC=CC=C4N)C(=O)O)O
InChI
InChI=1S/C31H45N8O19P3S/c1-31(2,25(43)28(44)35-8-7-20(40)34-9-10-62-21(41)11-17(30(45)46)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,42-43H,7-13,32H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t17?,19-,23-,24-,25+,29-/m1/s1
InChIKey
IDPODWJLQAIJHH-YBHYYHSUSA-N
Compound name
2-(2-aminophenyl)-4-[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]ethylsulfanyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.17346 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.18074 275.6
[M+Na]+ 981.16268 284.8
[M+NH4]+ 976.20728 281.5
[M+K]+ 997.13662 279.2
[M-H]- 957.16618 276.3
[M+Na-2H]- 979.14813 284.0
[M]+ 958.17291 280.1
[M]- 958.17401 280.1
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.