CID 622629

1,2-disehydronorcoclaurine

Structural Information

Molecular Formula
C16H15NO3
SMILES
C1CN=C(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2
InChIKey
CCGUUHSJCGMIMD-UHFFFAOYSA-N
Compound name
1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 160.7
[M+Na]+ 292.09442 168.9
[M-H]- 268.09792 163.4
[M+NH4]+ 287.13902 174.9
[M+K]+ 308.06836 163.2
[M+H-H2O]+ 252.10246 153.0
[M+HCOO]- 314.10340 177.4
[M+CH3COO]- 328.11905 171.3
[M+Na-2H]- 290.07987 165.7
[M]+ 269.10465 158.7
[M]- 269.10575 158.7
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.