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

7
Annotation Hits: 175
References: 3729
Patents: 271.12085 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.12813	162.0
[M+Na]+	294.11007	168.9
[M-H]-	270.11357	163.0
[M+NH4]+	289.15467	175.4
[M+K]+	310.08401	162.5
[M+H-H2O]+	254.11811	154.7
[M+HCOO]-	316.11905	175.8
[M+CH3COO]-	330.13470	171.5
[M+Na-2H]-	292.09552	165.7
[M]+	271.12030	156.9
[M]-	271.12140	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe