CID 49859733

4-chloro-3-hydroxybutyryl-coa

Structural Information

Molecular Formula
C25H41ClN7O18P3S
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)C[C@@H](CCl)O)O
InChI
InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14+,18+,19+,20-,24+/m0/s1
InChIKey
CWLUDLDKZXZJCX-VKBDFPRVSA-N
Compound name
S-[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]ethyl] (3S)-4-chloro-3-hydroxybutanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

887.11304 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.12032 246.8
[M+Na]+ 910.10226 251.0
[M-H]- 886.10576 246.6
[M+NH4]+ 905.14686 247.8
[M+K]+ 926.07620 245.7
[M+H-H2O]+ 870.11030 231.1
[M+HCOO]- 932.11124 249.2
[M+CH3COO]- 946.12689 252.7
[M+Na-2H]- 908.08771 252.1
[M]+ 887.11249 249.2
[M]- 887.11359 249.2
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.