CID 14131420

Unguinol

Structural Information

Molecular Formula
C19H18O5
SMILES
C/C=C(\C)/C1=CC(=C(C2=C1OC3=C(C(=CC(=C3)O)C)C(=O)O2)C)O
InChI
InChI=1S/C19H18O5/c1-5-9(2)13-8-14(21)11(4)17-18(13)23-15-7-12(20)6-10(3)16(15)19(22)24-17/h5-8,20-21H,1-4H3/b9-5+
InChIKey
ZPPIKBUIYSSQEH-WEVVVXLNSA-N
Compound name
1-[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

69
Patents

326.11542 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 172.1
[M+Na]+ 349.10464 181.0
[M-H]- 325.10814 178.8
[M+NH4]+ 344.14924 184.8
[M+K]+ 365.07858 183.9
[M+H-H2O]+ 309.11268 167.7
[M+HCOO]- 371.11362 186.6
[M+CH3COO]- 385.12927 210.7
[M+Na-2H]- 347.09009 175.0
[M]+ 326.11487 174.0
[M]- 326.11597 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.