CID 146638

116564-79-5

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₄

SMILES

COC1C2CCCN2C(=O)C3=CC(=C(C=C3N1)OCC4=CC=CC=C4)OC

InChI

InChI=1S/C21H24N2O4/c1-25-18-11-15-16(12-19(18)27-13-14-7-4-3-5-8-14)22-20(26-2)17-9-6-10-23(17)21(15)24/h3-5,7-8,11-12,17,20,22H,6,9-10,13H2,1-2H3

InChIKey

JQAVIEKARQOLKU-UHFFFAOYSA-N

Compound name

2,6-dimethoxy-3-phenylmethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.1736 Da
Monoisotopic Mass: 3.1
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]+	369.180876	188.2
[M+Na]+	391.162818	194.2
[M-H]-	367.166324	193.8
[M+NH4]+	386.207423	200.3
[M+K]+	407.136758	193.0
[M+H-H2O]+	351.170860	179.7
[M+HCOO]-	413.171801	202.5
[M+CH3COO]-	427.187451	196.9
[M+Na-2H]-	389.148266	188.5
[M]+	368.17305142	186.7
[M]-	368.17414858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.