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 207.9
[M+Na]+ 471.14458 214.5
[M-H]- 447.14808 214.8
[M+NH4]+ 466.18918 216.5
[M+K]+ 487.11852 211.9
[M+H-H2O]+ 431.15262 197.3
[M+HCOO]- 493.15356 216.8
[M+CH3COO]- 507.16921 215.0
[M+Na-2H]- 469.13003 208.1
[M]+ 448.15481 206.1
[M]- 448.15591 206.1
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.