CID 512456

(8ar,12as)-2-methoxy-5,6,8,8a,9,10,11,12,12a,13-decahydronaphtho[2,1-c][1,5]benzodiazepin-7-one

Structural Information

Molecular Formula
C18H22N2O2
SMILES
COC1=CC2=C(CCC3=C2N[C@H]4CCCC[C@H]4NC3=O)C=C1
InChI
InChI=1S/C18H22N2O2/c1-22-12-8-6-11-7-9-13-17(14(11)10-12)19-15-4-2-3-5-16(15)20-18(13)21/h6,8,10,15-16,19H,2-5,7,9H2,1H3,(H,20,21)/t15-,16+/m0/s1
InChIKey
YXDLSQKWRHREAV-JKSUJKDBSA-N
Compound name
(8aR,12aS)-2-methoxy-5,6,8,8a,9,10,11,12,12a,13-decahydronaphtho[2,1-c][1,5]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.16812 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 169.3
[M+Na]+ 321.15734 174.2
[M-H]- 297.16084 170.4
[M+NH4]+ 316.20194 182.7
[M+K]+ 337.13128 171.3
[M+H-H2O]+ 281.16538 161.7
[M+HCOO]- 343.16632 177.9
[M+CH3COO]- 357.18197 177.1
[M+Na-2H]- 319.14279 172.9
[M]+ 298.16757 160.0
[M]- 298.16867 160.0
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.