CID 119369

Mozavaptan

Structural Information

Molecular Formula
C27H29N3O2
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C
InChI
InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
InChIKey
WRNXUQJJCIZICJ-UHFFFAOYSA-N
Compound name
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

171
References

788
Patents

427.22598 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.23326 208.6
[M+Na]+ 450.21520 219.7
[M+NH4]+ 445.25980 214.8
[M+K]+ 466.18914 212.9
[M-H]- 426.21870 215.1
[M+Na-2H]- 448.20065 215.9
[M]+ 427.22543 212.0
[M]- 427.22653 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe