CID 512449

(5as,9as)-3-methoxy-5a,6,7,8,9,9a,10,12-octahydro-5h-indeno[2,1-c][1,5]benzodiazepin-11-one

Structural Information

Molecular Formula
C17H20N2O2
SMILES
COC1=CC2=C(CC3=C2N[C@H]4CCCC[C@@H]4NC3=O)C=C1
InChI
InChI=1S/C17H20N2O2/c1-21-11-7-6-10-8-13-16(12(10)9-11)18-14-4-2-3-5-15(14)19-17(13)20/h6-7,9,14-15,18H,2-5,8H2,1H3,(H,19,20)/t14-,15-/m0/s1
InChIKey
GEUUYVXLJBAHPG-GJZGRUSLSA-N
Compound name
(5aS,9aS)-3-methoxy-5a,6,7,8,9,9a,10,12-octahydro-5H-indeno[2,1-c][1,5]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.15247 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.15975 166.2
[M+Na]+ 307.14169 172.4
[M-H]- 283.14519 168.2
[M+NH4]+ 302.18629 182.1
[M+K]+ 323.11563 169.0
[M+H-H2O]+ 267.14973 159.5
[M+HCOO]- 329.15067 177.4
[M+CH3COO]- 343.16632 175.2
[M+Na-2H]- 305.12714 168.4
[M]+ 284.15192 158.7
[M]- 284.15302 158.7
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.