CID 3062795

98987-13-4

Structural Information

Molecular Formula
C26H26N2O4
SMILES
CCC1C(N(C2=C(C=CC(=C2)C3=CC=CC=C3)NC1C(=O)OC)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C26H26N2O4/c1-3-20-23(25(29)32-2)27-21-15-14-19(17-10-6-4-7-11-17)16-22(21)28(26(30)31)24(20)18-12-8-5-9-13-18/h4-16,20,23-24,27H,3H2,1-2H3,(H,30,31)
InChIKey
MAJQQVCGRVLODG-UHFFFAOYSA-N
Compound name
3-ethyl-2-methoxycarbonyl-4,7-diphenyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.18927 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19655 206.0
[M+Na]+ 453.17849 210.2
[M-H]- 429.18199 212.1
[M+NH4]+ 448.22309 211.8
[M+K]+ 469.15243 209.5
[M+H-H2O]+ 413.18653 196.1
[M+HCOO]- 475.18747 217.6
[M+CH3COO]- 489.20312 212.4
[M+Na-2H]- 451.16394 204.6
[M]+ 430.18872 201.7
[M]- 430.18982 201.7
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.