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]+ 308.149246 170.4
[M+Na]+ 330.131188 176.7
[M-H]- 306.134694 172.0
[M+NH4]+ 325.175793 184.7
[M+K]+ 346.105128 175.3
[M+H-H2O]+ 290.139230 163.9
[M+HCOO]- 352.140171 184.6
[M+CH3COO]- 366.155821 202.6
[M+Na-2H]- 328.116636 172.7
[M]+ 307.14142142 172.4
[M]- 307.14251858 172.4
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.