CID 92136152

2,3-epoxybenzoyl-coa

Structural Information

Molecular Formula
C28H40N7O18P3S
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=CC5C4O5)O
InChI
InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t15?,16-,19-,20?,21-,22+,26-/m1/s1
InChIKey
LPLMOOBQLPTXLP-XOADNVFSSA-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] 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

887.13635 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.14363 253.7
[M+Na]+ 910.12557 260.6
[M-H]- 886.12907 254.0
[M+NH4]+ 905.17017 255.7
[M+K]+ 926.09951 255.0
[M+H-H2O]+ 870.13361 238.1
[M+HCOO]- 932.13455 257.0
[M+CH3COO]- 946.15020 260.2
[M+Na-2H]- 908.11102 259.0
[M]+ 887.13580 259.0
[M]- 887.13690 259.0
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.