CID 56843476

92911-29-0

Structural Information

Molecular Formula
C26H25ClN2O3
SMILES
CCOC(=O)C1(CC(N(C2=CC=CC=C2N1)C(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C
InChI
InChI=1S/C26H25ClN2O3/c1-3-32-25(31)26(2)17-23(18-9-5-4-6-10-18)29(22-12-8-7-11-21(22)28-26)24(30)19-13-15-20(27)16-14-19/h4-16,23,28H,3,17H2,1-2H3
InChIKey
LXVYOTXTHPFNJD-UHFFFAOYSA-N
Compound name
ethyl 5-(4-chlorobenzoyl)-2-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.15536 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16264 206.2
[M+Na]+ 471.14458 219.5
[M+NH4]+ 466.18918 213.3
[M+K]+ 487.11852 210.6
[M-H]- 447.14808 210.5
[M+Na-2H]- 469.13003 214.4
[M]+ 448.15481 209.8
[M]- 448.15591 209.8
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.