CID 78385221

Annocherine b

Structural Information

Molecular Formula
C18H17NO4
SMILES
COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)OC)O
InChI
InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3
InChIKey
UGPTYMLHEHFVJS-UHFFFAOYSA-N
Compound name
1-[(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11575 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.4
[M+Na]+ 334.10497 179.6
[M-H]- 310.10847 175.6
[M+NH4]+ 329.14957 184.4
[M+K]+ 350.07891 175.5
[M+H-H2O]+ 294.11301 162.8
[M+HCOO]- 356.11395 189.5
[M+CH3COO]- 370.12960 203.4
[M+Na-2H]- 332.09042 175.7
[M]+ 311.11520 174.1
[M]- 311.11630 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.