CID 169753

36120-58-8

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CC1=NC=C(C(=C1O)C2C3=CC(=C(C=C3CCN2)O)O)CO
InChI
InChI=1S/C16H18N2O4/c1-8-16(22)14(10(7-19)6-18-8)15-11-5-13(21)12(20)4-9(11)2-3-17-15/h4-6,15,17,19-22H,2-3,7H2,1H3
InChIKey
XGMGYAMJDYPOES-UHFFFAOYSA-N
Compound name
1-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

302.12665 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 171.9
[M+Na]+ 325.11587 179.8
[M-H]- 301.11937 170.9
[M+NH4]+ 320.16047 182.3
[M+K]+ 341.08981 173.3
[M+H-H2O]+ 285.12391 164.1
[M+HCOO]- 347.12485 182.8
[M+CH3COO]- 361.14050 196.3
[M+Na-2H]- 323.10132 173.6
[M]+ 302.12610 167.8
[M]- 302.12720 167.8
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

patents stripe