CID 630902

Nitidulin

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)OC)O)O)C)C

InChI

InChI=1S/C26H30O5/c1-16(2)6-5-12-26(3)13-11-20-21(31-26)9-7-17-14-18(15-30-25(17)20)19-8-10-22(29-4)24(28)23(19)27/h6-11,13,18,27-28H,5,12,14-15H2,1-4H3

InChIKey

GRHKVSQNMXZXME-UHFFFAOYSA-N

Compound name

3-methoxy-6-[8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 422.20932 Da
Monoisotopic Mass: 5.8
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]+	423.21660	205.9
[M+Na]+	445.19854	212.2
[M-H]-	421.20204	212.4
[M+NH4]+	440.24314	216.1
[M+K]+	461.17248	209.4
[M+H-H2O]+	405.20658	196.8
[M+HCOO]-	467.20752	216.0
[M+CH3COO]-	481.22317	227.2
[M+Na-2H]-	443.18399	207.0
[M]+	422.20877	208.2
[M]-	422.20987	208.2

Literature stripe

Patent stripe