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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.196546	190.8
[M+Na]+	405.178488	195.2
[M-H]-	381.181994	195.1
[M+NH4]+	400.223093	199.7
[M+K]+	421.152428	195.9
[M+H-H2O]+	365.186530	181.8
[M+HCOO]-	427.187471	204.2
[M+CH3COO]-	441.203121	218.0
[M+Na-2H]-	403.163936	190.4
[M]+	382.18872142	189.1
[M]-	382.18981858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.