CID 3078547

121635-59-4

Structural Information

Molecular Formula
C23H37N3O3
SMILES
CCOC(=O)C1CC(N(C2=CC=CC=C2N1)C(=O)CN(CC(C)C)CC(C)C)C
InChI
InChI=1S/C23H37N3O3/c1-7-29-23(28)20-12-18(6)26(21-11-9-8-10-19(21)24-20)22(27)15-25(13-16(2)3)14-17(4)5/h8-11,16-18,20,24H,7,12-15H2,1-6H3
InChIKey
RZNPOPWSJIJUPY-UHFFFAOYSA-N
Compound name
ethyl 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.28348 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.290756 196.2
[M+Na]+ 426.272698 197.2
[M-H]- 402.276204 198.0
[M+NH4]+ 421.317303 204.8
[M+K]+ 442.246638 200.2
[M+H-H2O]+ 386.280740 187.5
[M+HCOO]- 448.281681 207.7
[M+CH3COO]- 462.297331 231.4
[M+Na-2H]- 424.258146 191.9
[M]+ 403.28293142 195.3
[M]- 403.28402858 195.3
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.