CID 165737525

2-tert-butyl 5-methyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2,5-dicarboxylate

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2C(=O)OC)O
InChI
InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-11-10(9-17)5-6-12(18)13(11)14(19)21-4/h5-6,18H,7-9H2,1-4H3
InChIKey
IPIORZXNNQUBAS-UHFFFAOYSA-N
Compound name
2-O-tert-butyl 5-O-methyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14197 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 169.8
[M+Na]+ 330.13119 179.5
[M+NH4]+ 325.17579 175.0
[M+K]+ 346.10513 176.3
[M-H]- 306.13469 168.5
[M+Na-2H]- 328.11664 171.7
[M]+ 307.14142 170.5
[M]- 307.14252 170.5
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.