CID 3024050

Einecs 303-801-6

Structural Information

Molecular Formula
C22H29NO2
SMILES
COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C(=O)C4CCC4
InChI
InChI=1S/C22H29NO2/c1-25-19-11-9-16(10-12-19)15-21-20-8-3-2-5-17(20)13-14-23(21)22(24)18-6-4-7-18/h9-12,18,21H,2-8,13-15H2,1H3
InChIKey
OOXMFCUTPBVMQD-UHFFFAOYSA-N
Compound name
cyclobutyl-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

339.21982 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.227096 179.3
[M+Na]+ 362.209038 180.8
[M-H]- 338.212544 186.0
[M+NH4]+ 357.253643 185.4
[M+K]+ 378.182978 179.6
[M+H-H2O]+ 322.217080 164.0
[M+HCOO]- 384.218021 191.5
[M+CH3COO]- 398.233671 215.3
[M+Na-2H]- 360.194486 178.6
[M]+ 339.21927142 182.8
[M]- 339.22036858 182.8
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

patents stripe