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]+ 404.29076 196.2
[M+Na]+ 426.27270 197.2
[M-H]- 402.27620 198.0
[M+NH4]+ 421.31730 204.8
[M+K]+ 442.24664 200.2
[M+H-H2O]+ 386.28074 187.5
[M+HCOO]- 448.28168 207.7
[M+CH3COO]- 462.29733 231.4
[M+Na-2H]- 424.25815 191.9
[M]+ 403.28293 195.3
[M]- 403.28403 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.