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]+ 294.169996 169.2
[M+Na]+ 316.151938 175.2
[M-H]- 292.155444 169.3
[M+NH4]+ 311.196543 183.4
[M+K]+ 332.125878 172.3
[M+H-H2O]+ 276.159980 162.5
[M+HCOO]- 338.160921 183.0
[M+CH3COO]- 352.176571 201.6
[M+Na-2H]- 314.137386 169.0
[M]+ 293.16217142 169.7
[M]- 293.16326858 169.7
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.