CID 591624

Isosativan

Structural Information

Molecular Formula

C₁₇H₁₈O₄

SMILES

COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O

InChI

InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3

InChIKey

FWAWTPASGRNXTO-UHFFFAOYSA-N

Compound name

5-methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 9
Patents: 286.1205 Da
Monoisotopic Mass: 3.3
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]+	287.12778	164.3
[M+Na]+	309.10972	172.0
[M-H]-	285.11322	171.4
[M+NH4]+	304.15432	179.2
[M+K]+	325.08366	169.9
[M+H-H2O]+	269.11776	156.5
[M+HCOO]-	331.11870	182.9
[M+CH3COO]-	345.13435	200.0
[M+Na-2H]-	307.09517	169.5
[M]+	286.11995	166.4
[M]-	286.12105	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe