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

71
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

literature stripe

Patent stripe

patents stripe