CID 454207

Chembl46805

Structural Information

Molecular Formula
C20H16N2O2
SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)NC3=CC=CC=C3C4=CC=C(N24)C=O
InChI
InChI=1S/C20H16N2O2/c23-13-15-10-11-18-16-8-4-5-9-17(16)21-20(24)19(22(15)18)12-14-6-2-1-3-7-14/h1-11,13,19H,12H2,(H,21,24)/t19-/m0/s1
InChIKey
VZZANZINQBHMCH-IBGZPJMESA-N
Compound name
(5S)-5-benzyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12848 176.1
[M+Na]+ 339.11042 184.5
[M-H]- 315.11392 182.4
[M+NH4]+ 334.15502 190.3
[M+K]+ 355.08436 181.0
[M+H-H2O]+ 299.11846 168.2
[M+HCOO]- 361.11940 193.5
[M+CH3COO]- 375.13505 186.3
[M+Na-2H]- 337.09587 179.1
[M]+ 316.12065 173.3
[M]- 316.12175 173.3
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

No patent data available for this compound.