CID 32105

23824-29-5

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC(C)CCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O
InChI
InChI=1S/C16H23NO4/c1-10(2)6-7-21-16(20)15-12-5-4-11(18)8-13(12)14(19)9-17(15)3/h4-5,8,10,14-15,18-19H,6-7,9H2,1-3H3
InChIKey
HELVHBUMENIROO-UHFFFAOYSA-N
Compound name
3-methylbutyl 4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.16272 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 169.1
[M+Na]+ 316.15194 179.4
[M+NH4]+ 311.19654 175.0
[M+K]+ 332.12588 174.9
[M-H]- 292.15544 168.7
[M+Na-2H]- 314.13739 170.6
[M]+ 293.16217 170.2
[M]- 293.16327 170.2
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

No patent data available for this compound.