CID 9543169

Benzoyl-coa

Structural Information

Molecular Formula
C28H40N7O17P3S
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)C4=CC=CC=C4)O
InChI
InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
VEVJTUNLALKRNO-TYHXJLICSA-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] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

111
References

800
Patents

871.1414 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.14868 262.0
[M+Na]+ 894.13062 268.1
[M-H]- 870.13412 262.1
[M+NH4]+ 889.17522 263.6
[M+K]+ 910.10456 261.4
[M+H-H2O]+ 854.13866 244.8
[M+HCOO]- 916.13960 264.7
[M+CH3COO]- 930.15525 267.8
[M+Na-2H]- 892.11607 264.8
[M]+ 871.14085 268.7
[M]- 871.14195 268.7
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