CID 163872

Ciprofibrate-coenzyme a

Structural Information

Molecular Formula
C34H48Cl2N7O18P3S
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(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)C5CC5(Cl)Cl)O
InChI
InChI=1S/C34H48Cl2N7O18P3S/c1-32(2,26(46)29(47)39-10-9-22(44)38-11-12-65-31(48)33(3,4)59-19-7-5-18(6-8-19)20-13-34(20,35)36)15-57-64(54,55)61-63(52,53)56-14-21-25(60-62(49,50)51)24(45)30(58-21)43-17-42-23-27(37)40-16-41-28(23)43/h5-8,16-17,20-21,24-26,30,45-46H,9-15H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t20?,21-,24-,25-,26?,30-/m1/s1
InChIKey
AAHIMGZVACZGCQ-NKXYKTLRSA-N
Compound name
S-[2-[3-[[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-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

1037.1366 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.1439 240.6
[M+Na]+ 1060.1258 250.8
[M-H]- 1036.1293 243.5
[M+NH4]+ 1055.1704 244.1
[M+K]+ 1076.0998 240.1
[M+H-H2O]+ 1020.1339 223.6
[M+HCOO]- 1082.1348 245.6
[M+CH3COO]- 1096.1505 249.1
[M+Na-2H]- 1058.1113 251.6
[M]+ 1037.1361 248.1
[M]- 1037.1371 248.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.