CID 54914

3-chloro-12,13-dimethoxy-6-(p-tolyl)-7,9,10,14b-tetrahydroisoquino(2,1-d)(1,4)benzodiazepine

Structural Information

Molecular Formula
C26H25ClN2O2
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)C4C5=CC(=C(C=C5CCN4C2)OC)OC
InChI
InChI=1S/C26H25ClN2O2/c1-16-4-6-17(7-5-16)23-15-29-11-10-18-12-24(30-2)25(31-3)14-21(18)26(29)20-9-8-19(27)13-22(20)28-23/h4-9,12-14,26H,10-11,15H2,1-3H3
InChIKey
KYERHVMBMFQSFC-UHFFFAOYSA-N
Compound name
3-chloro-12,13-dimethoxy-6-(4-methylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.16046 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16774 207.7
[M+Na]+ 455.14968 217.8
[M-H]- 431.15318 215.0
[M+NH4]+ 450.19428 218.6
[M+K]+ 471.12362 214.2
[M+H-H2O]+ 415.15772 197.5
[M+HCOO]- 477.15866 217.2
[M+CH3COO]- 491.17431 216.1
[M+Na-2H]- 453.13513 210.0
[M]+ 432.15991 209.4
[M]- 432.16101 209.4
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.