CID 92716

Laudanosoline

Structural Information

Molecular Formula

C₁₇H₁₉NO₄

SMILES

CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3

InChIKey

VHRSWCTVFBWHKE-UHFFFAOYSA-N

Compound name

1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 109
Patents: 301.1314 Da
Monoisotopic Mass: 2.4
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]+	302.138676	170.4
[M+Na]+	324.120618	178.3
[M-H]-	300.124124	171.9
[M+NH4]+	319.165223	183.0
[M+K]+	340.094558	172.7
[M+H-H2O]+	284.128660	163.0
[M+HCOO]-	346.129601	183.8
[M+CH3COO]-	360.145251	198.5
[M+Na-2H]-	322.106066	172.1
[M]+	301.13085142	167.8
[M]-	301.13194858	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe