CID 3062791

98987-09-8

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCC1C(N(C2=CC=CC=C2NC1C(=O)OC)C(=O)OCC)C3=CC=CC=C3
InChI
InChI=1S/C22H26N2O4/c1-4-16-19(21(25)27-3)23-17-13-9-10-14-18(17)24(22(26)28-5-2)20(16)15-11-7-6-8-12-15/h6-14,16,19-20,23H,4-5H2,1-3H3
InChIKey
BJBLCKNFEVSIMV-UHFFFAOYSA-N
Compound name
5-O-ethyl 2-O-methyl 3-ethyl-4-phenyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 190.8
[M+Na]+ 405.17849 195.2
[M-H]- 381.18199 195.1
[M+NH4]+ 400.22309 199.7
[M+K]+ 421.15243 195.9
[M+H-H2O]+ 365.18653 181.8
[M+HCOO]- 427.18747 204.2
[M+CH3COO]- 441.20312 218.0
[M+Na-2H]- 403.16394 190.4
[M]+ 382.18872 189.1
[M]- 382.18982 189.1
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.