CID 2761615

2-[(3s)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1CC(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKey
ZQBQAMXKTHNSQM-ZDUSSCGKSA-N
Compound name
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

291.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 168.0
[M+Na]+ 314.136278 173.5
[M-H]- 290.139784 169.2
[M+NH4]+ 309.180883 182.6
[M+K]+ 330.110218 171.3
[M+H-H2O]+ 274.144320 161.4
[M+HCOO]- 336.145261 182.0
[M+CH3COO]- 350.160911 199.7
[M+Na-2H]- 312.121726 170.8
[M]+ 291.14651142 168.2
[M]- 291.14760858 168.2
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