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]+ 449.162636 207.9
[M+Na]+ 471.144578 214.5
[M-H]- 447.148084 214.8
[M+NH4]+ 466.189183 216.5
[M+K]+ 487.118518 211.9
[M+H-H2O]+ 431.152620 197.3
[M+HCOO]- 493.153561 216.8
[M+CH3COO]- 507.169211 215.0
[M+Na-2H]- 469.130026 208.1
[M]+ 448.15481142 206.1
[M]- 448.15590858 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.