CID 664088

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

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKey
HFPVZPNLMJDJFB-LBPRGKRZSA-N
Compound name
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1058
Patents

277.1314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 163.4
[M+Na]+ 300.12062 169.3
[M-H]- 276.12412 164.8
[M+NH4]+ 295.16522 178.6
[M+K]+ 316.09456 167.3
[M+H-H2O]+ 260.12866 157.0
[M+HCOO]- 322.12960 177.7
[M+CH3COO]- 336.14525 196.7
[M+Na-2H]- 298.10607 166.6
[M]+ 277.13085 163.2
[M]- 277.13195 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe