CID 146048089

3-(4-sulfophenyl)butyrate enoyl-coa

Structural Information

Molecular Formula
C31H44N7O20P3S2
SMILES
C/C(=C/C(=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)/C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C31H44N7O20P3S2/c1-17(18-4-6-19(7-5-18)63(51,52)53)12-22(40)62-11-10-33-21(39)8-9-34-29(43)26(42)31(2,3)14-55-61(49,50)58-60(47,48)54-13-20-25(57-59(44,45)46)24(41)30(56-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,41-42H,8-11,13-14H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)(H,51,52,53)/b17-12-
InChIKey
UTNVUUCVTVQOQC-ATVHPVEESA-N
Compound name
4-[(Z)-4-[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]ethylsulfanyl]-4-oxobut-2-en-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

991.1295 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.13678 275.3
[M+Na]+ 1014.1187 284.8
[M+NH4]+ 1009.1633 280.8
[M+K]+ 1030.0927 279.7
[M-H]- 990.12222 275.6
[M+Na-2H]- 1012.1042 285.5
[M]+ 991.12895 279.4
[M]- 991.13005 279.4
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.