CID 165886069

2-[(tert-butoxy)carbonyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC(C)(C)OC(=O)N1CC(C2=C(C1)C=CC(=C2)OC)C(=O)O
InChI
InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-10-5-6-11(21-4)7-12(10)13(9-17)14(18)19/h5-7,13H,8-9H2,1-4H3,(H,18,19)
InChIKey
GAZHRJFFRIOMMH-UHFFFAOYSA-N
Compound name
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14197 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 170.2
[M+Na]+ 330.13119 176.4
[M-H]- 306.13469 171.7
[M+NH4]+ 325.17579 184.3
[M+K]+ 346.10513 175.0
[M+H-H2O]+ 290.13923 163.6
[M+HCOO]- 352.14017 184.3
[M+CH3COO]- 366.15582 203.2
[M+Na-2H]- 328.11664 172.5
[M]+ 307.14142 172.3
[M]- 307.14252 172.3
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.