CID 3053269

Hexahydro-1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-3,5,5-trimethyl-1h-azepine

Structural Information

Molecular Formula
C23H39N
SMILES
CC1CC(CCN(C1)CC(C)CC2=CC=C(C=C2)C(C)(C)C)(C)C
InChI
InChI=1S/C23H39N/c1-18(14-20-8-10-21(11-9-20)22(3,4)5)16-24-13-12-23(6,7)15-19(2)17-24/h8-11,18-19H,12-17H2,1-7H3
InChIKey
AHHSZAVXRRLWGL-UHFFFAOYSA-N
Compound name
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5,5-trimethylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.30826 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.31554 180.0
[M+Na]+ 352.29748 182.4
[M-H]- 328.30098 185.2
[M+NH4]+ 347.34208 194.2
[M+K]+ 368.27142 182.6
[M+H-H2O]+ 312.30552 173.0
[M+HCOO]- 374.30646 193.0
[M+CH3COO]- 388.32211 215.9
[M+Na-2H]- 350.28293 179.2
[M]+ 329.30771 175.8
[M]- 329.30881 175.8
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.