CID 3077056

Brn 4334659

Structural Information

Molecular Formula

C₂₄H₂₉N₃O

SMILES

C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=CC=C(C=C5)O

InChI

InChI=1S/C24H29N3O/c28-19-12-10-18(11-13-19)25-16-17-27-23-9-2-1-7-22(23)26-21-8-5-6-20(21)24(27)14-3-4-15-24/h1-2,7,9-13,20,25,28H,3-6,8,14-17H2

InChIKey

FUUGJDYDUHCCKB-UHFFFAOYSA-N

Compound name

4-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethylamino)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 375.23105 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]+	376.238326	194.1
[M+Na]+	398.220268	198.9
[M-H]-	374.223774	201.5
[M+NH4]+	393.264873	209.1
[M+K]+	414.194208	193.6
[M+H-H2O]+	358.228310	184.5
[M+HCOO]-	420.229251	208.6
[M+CH3COO]-	434.244901	201.9
[M+Na-2H]-	396.205716	193.9
[M]+	375.23050142	187.0
[M]-	375.23159858	187.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.