CID 167720712

(1s)-2-[(tert-butoxy)carbonyl]-1-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Structural Information

Molecular Formula
C21H23NO4
SMILES
CC(C)(C)OC(=O)N1CCC2=CC=CC=C2[C@@]1(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C21H23NO4/c1-20(2,3)26-19(25)22-14-13-15-9-7-8-12-17(15)21(22,18(23)24)16-10-5-4-6-11-16/h4-12H,13-14H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKey
LPRINIYETJESLO-NRFANRHFSA-N
Compound name
(1S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-3,4-dihydroisoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16272 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 185.3
[M+Na]+ 376.15194 190.7
[M-H]- 352.15544 189.6
[M+NH4]+ 371.19654 198.7
[M+K]+ 392.12588 187.4
[M+H-H2O]+ 336.15998 177.1
[M+HCOO]- 398.16092 198.8
[M+CH3COO]- 412.17657 210.2
[M+Na-2H]- 374.13739 189.0
[M]+ 353.16217 184.8
[M]- 353.16327 184.8
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.