CID 56596532

2,3-epoxybenzoyl-coa

Structural Information

Molecular Formula
C28H40N7O18P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(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)
InChIKey
LPLMOOBQLPTXLP-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[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
3
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]+ 888.143626 253.7
[M+Na]+ 910.125568 260.6
[M-H]- 886.129074 254.0
[M+NH4]+ 905.170173 255.7
[M+K]+ 926.099508 255.0
[M+H-H2O]+ 870.133610 238.1
[M+HCOO]- 932.134551 257.0
[M+CH3COO]- 946.150201 260.2
[M+Na-2H]- 908.111016 259.0
[M]+ 887.13580142 259.0
[M]- 887.13689858 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.