CID 501657

Chembl142867

Structural Information

Molecular Formula

C₁₇H₂₆O₃

SMILES

CCCCCCCC1(CC(C2=C(O1)C=C(C=C2)O)O)C

InChI

InChI=1S/C17H26O3/c1-3-4-5-6-7-10-17(2)12-15(19)14-9-8-13(18)11-16(14)20-17/h8-9,11,15,18-19H,3-7,10,12H2,1-2H3

InChIKey

FSMYPNRQLOJXMQ-UHFFFAOYSA-N

Compound name

2-heptyl-2-methyl-3,4-dihydrochromene-4,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 278.1882 Da
Monoisotopic Mass: 4.5
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]+	279.19548	167.6
[M+Na]+	301.17742	173.8
[M-H]-	277.18092	169.5
[M+NH4]+	296.22202	184.6
[M+K]+	317.15136	170.8
[M+H-H2O]+	261.18546	161.7
[M+HCOO]-	323.18640	183.1
[M+CH3COO]-	337.20205	197.6
[M+Na-2H]-	299.16287	171.8
[M]+	278.18765	169.0
[M]-	278.18875	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe