CID 9543037

(s)-3-hydroxybutanoyl-coa

Structural Information

Molecular Formula
C25H42N7O18P3S
SMILES
C[C@@H](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)O
InChI
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
InChIKey
QHHKKMYHDBRONY-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)-3-hydroxybutanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

51
References

3326
Patents

853.152 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.15928 257.2
[M+Na]+ 876.14122 261.0
[M-H]- 852.14472 256.8
[M+NH4]+ 871.18582 258.0
[M+K]+ 892.11516 255.8
[M+H-H2O]+ 836.14926 241.0
[M+HCOO]- 898.15020 259.1
[M+CH3COO]- 912.16585 262.4
[M+Na-2H]- 874.12667 260.9
[M]+ 853.15145 259.6
[M]- 853.15255 259.6
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.