CID 46173019

3-(4-sulfophenyl)butyrate-coa

Structural Information

Molecular Formula
C31H46N7O20P3S2
SMILES
CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C31H46N7O20P3S2/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/h4-7,15-17,20,24-26,30,41-42H,8-14H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)(H,51,52,53)/t17?,20-,24-,25-,26+,30-/m1/s1
InChIKey
NKODEEZTZHXRHR-SOHGBHMBSA-N
Compound name
4-[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-oxobutan-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

993.1452 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.15248 276.5
[M+Na]+ 1016.1344 283.9
[M-H]- 992.13792 279.1
[M+NH4]+ 1011.1790 279.2
[M+K]+ 1032.1084 275.1
[M+H-H2O]+ 976.14246 260.7
[M+HCOO]- 1038.1434 279.9
[M+CH3COO]- 1052.1591 282.5
[M+Na-2H]- 1014.1199 282.5
[M]+ 993.14465 286.6
[M]- 993.14575 286.6
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.