CID 146048091

3-hydroxy-3-(4-sulfophenyl)butyryl-coa

Structural Information

Molecular Formula
C31H46N7O21P3S2
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(C4=CC=C(C=C4)S(=O)(=O)O)O)O
InChI
InChI=1S/C31H46N7O21P3S2/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-63-21(40)12-31(3,44)17-4-6-18(7-5-17)64(52,53)54)14-56-62(50,51)59-61(48,49)55-13-19-24(58-60(45,46)47)23(41)29(57-19)38-16-37-22-26(32)35-15-36-27(22)38/h4-7,15-16,19,23-25,29,41-42,44H,8-14H2,1-3H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)(H,52,53,54)
InChIKey
WPXHLUDKXALREI-UHFFFAOYSA-N
Compound name
4-[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]-2-hydroxy-4-oxobutan-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1009.1401 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.1474 278.4
[M+Na]+ 1032.1293 286.1
[M-H]- 1008.1328 280.9
[M+NH4]+ 1027.1739 280.9
[M+K]+ 1048.1033 277.2
[M+H-H2O]+ 992.13736 262.8
[M+HCOO]- 1054.1383 281.6
[M+CH3COO]- 1068.1540 284.2
[M+Na-2H]- 1030.1148 283.8
[M]+ 1009.1396 285.4
[M]- 1009.1406 285.4
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.