CID 302311

Nsc186222

Structural Information

Molecular Formula
C22H26N2O2
SMILES
CC1(CC2C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)OC)C(=O)C1)C
InChI
InChI=1S/C22H26N2O2/c1-22(2)12-18-20(19(25)13-22)21(14-8-10-15(26-3)11-9-14)24-17-7-5-4-6-16(17)23-18/h4-11,18,20-21,23-24H,12-13H2,1-3H3
InChIKey
FYAQZPYDZGWNCA-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-9,9-dimethyl-6,6a,8,10,10a,11-hexahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.19943 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.20671 188.3
[M+Na]+ 373.18865 194.2
[M-H]- 349.19215 192.0
[M+NH4]+ 368.23325 200.6
[M+K]+ 389.16259 190.9
[M+H-H2O]+ 333.19669 179.2
[M+HCOO]- 395.19763 198.3
[M+CH3COO]- 409.21328 195.8
[M+Na-2H]- 371.17410 190.1
[M]+ 350.19888 180.8
[M]- 350.19998 180.8
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.