CID 28867

18035-92-2

Structural Information

Molecular Formula
C25H21ClN2O6
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C25H21ClN2O6/c1-31-19-11-15(12-20(32-2)22(19)33-3)25(30)34-24-23(29)27-18-10-9-16(26)13-17(18)21(28-24)14-7-5-4-6-8-14/h4-13,24H,1-3H3,(H,27,29)
InChIKey
KKBASWQAOUMPNG-UHFFFAOYSA-N
Compound name
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.10883 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.11611 211.9
[M+Na]+ 503.09805 220.6
[M-H]- 479.10155 220.1
[M+NH4]+ 498.14265 217.8
[M+K]+ 519.07199 221.2
[M+H-H2O]+ 463.10609 201.3
[M+HCOO]- 525.10703 223.6
[M+CH3COO]- 539.12268 233.8
[M+Na-2H]- 501.08350 212.0
[M]+ 480.10828 216.6
[M]- 480.10938 216.6
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.