CID 114840

Higenamine

Structural Information

Molecular Formula
C16H17NO3
SMILES
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
InChIKey
WZRCQWQRFZITDX-UHFFFAOYSA-N
Compound name
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

172
References

3520
Patents

271.12085 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 162.9
[M+Na]+ 294.11007 176.3
[M+NH4]+ 289.15467 170.5
[M+K]+ 310.08401 169.7
[M-H]- 270.11357 165.7
[M+Na-2H]- 292.09552 168.6
[M]+ 271.12030 165.5
[M]- 271.12140 165.5
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