CID 53200

75230-92-1

Structural Information

Molecular Formula
C22H26N2O3
SMILES
CC(C)C1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC
InChI
InChI=1S/C22H26N2O3/c1-13(2)20-22(25)23-17-8-6-5-7-15(17)21-16-12-19(27-4)18(26-3)11-14(16)9-10-24(20)21/h5-8,11-13,20-21H,9-10H2,1-4H3,(H,23,25)
InChIKey
RQUGMXUOVVOPKX-UHFFFAOYSA-N
Compound name
12,13-dimethoxy-7-propan-2-yl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.19434 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.20162 188.2
[M+Na]+ 389.18356 194.9
[M-H]- 365.18706 191.5
[M+NH4]+ 384.22816 200.1
[M+K]+ 405.15750 193.6
[M+H-H2O]+ 349.19160 180.2
[M+HCOO]- 411.19254 198.8
[M+CH3COO]- 425.20819 196.4
[M+Na-2H]- 387.16901 189.8
[M]+ 366.19379 186.0
[M]- 366.19489 186.0
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.