CID 39051

Trans-ethyl 6-tert-butyl-3-methyl-4-phenyl-3,4-dihydro-2(1h)-isoquinolinecarboxylate

Structural Information

Molecular Formula
C23H29NO2
SMILES
CCOC(=O)N1CC2=C(C=C(C=C2)C(C)(C)C)C(C1C)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO2/c1-6-26-22(25)24-15-18-12-13-19(23(3,4)5)14-20(18)21(16(24)2)17-10-8-7-9-11-17/h7-14,16,21H,6,15H2,1-5H3
InChIKey
ZPCHXUDRSPXTMC-UHFFFAOYSA-N
Compound name
ethyl 6-tert-butyl-3-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.21982 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.22710 189.2
[M+Na]+ 374.20904 195.3
[M-H]- 350.21254 194.8
[M+NH4]+ 369.25364 202.3
[M+K]+ 390.18298 190.7
[M+H-H2O]+ 334.21708 180.3
[M+HCOO]- 396.21802 204.0
[M+CH3COO]- 410.23367 217.1
[M+Na-2H]- 372.19449 190.4
[M]+ 351.21927 190.0
[M]- 351.22037 190.0
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.