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

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]+	270.112476	160.7
[M+Na]+	292.094418	168.9
[M-H]-	268.097924	163.4
[M+NH4]+	287.139023	174.9
[M+K]+	308.068358	163.2
[M+H-H2O]+	252.102460	153.0
[M+HCOO]-	314.103401	177.4
[M+CH3COO]-	328.119051	171.3
[M+Na-2H]-	290.079866	165.7
[M]+	269.10465142	158.7
[M]-	269.10574858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.