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

79
Patents

291.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 168.0
[M+Na]+ 314.13628 173.5
[M-H]- 290.13978 169.2
[M+NH4]+ 309.18088 182.6
[M+K]+ 330.11022 171.3
[M+H-H2O]+ 274.14432 161.4
[M+HCOO]- 336.14526 182.0
[M+CH3COO]- 350.16091 199.7
[M+Na-2H]- 312.12173 170.8
[M]+ 291.14651 168.2
[M]- 291.14761 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