CID 11966220

(2s,3s)-3-hydroxy-2-methylbutanoyl-coa

Structural Information

Molecular Formula
C26H44N7O18P3S
SMILES
C[C@@H]([C@H](C)O)C(=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
InChI
InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1
InChIKey
PEKYNTFSOBAABV-LQUDNSJZSA-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] (2S,3S)-3-hydroxy-2-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

67
Patents

867.16766 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.17494 258.5
[M+Na]+ 890.15688 262.3
[M-H]- 866.16038 259.0
[M+NH4]+ 885.20148 259.5
[M+K]+ 906.13082 256.7
[M+H-H2O]+ 850.16492 242.1
[M+HCOO]- 912.16586 260.7
[M+CH3COO]- 926.18151 263.8
[M+Na-2H]- 888.14233 263.7
[M]+ 867.16711 262.9
[M]- 867.16821 262.9
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

patents stripe