CID 240497

Nsc46716

Structural Information

Molecular Formula
C23H20N2O6
SMILES
C1C2C=CC1[C@@H]([C@H]2C(=O)NOC(=O)C3=CC=CC=C3)C(=O)NOC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20N2O6/c26-20(24-30-22(28)14-7-3-1-4-8-14)18-16-11-12-17(13-16)19(18)21(27)25-31-23(29)15-9-5-2-6-10-15/h1-12,16-19H,13H2,(H,24,26)(H,25,27)/t16?,17?,18-,19-/m0/s1
InChIKey
GHODQHWTFMVZTK-BTRQGYIVSA-N
Compound name
[[(2S,3S)-3-(benzoyloxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.13214 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13942 195.9
[M+Na]+ 443.12136 198.0
[M-H]- 419.12486 204.9
[M+NH4]+ 438.16596 209.2
[M+K]+ 459.09530 196.3
[M+H-H2O]+ 403.12940 188.3
[M+HCOO]- 465.13034 216.6
[M+CH3COO]- 479.14599 226.0
[M+Na-2H]- 441.10681 194.7
[M]+ 420.13159 197.3
[M]- 420.13269 197.3
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.