CID 14430409

Ceratiolin

Structural Information

Molecular Formula
C17H18O5
SMILES
CC1=C(C(C(=O)C(=C1O)C(=O)CCC2=CC=CC=C2)(C)O)O
InChI
InChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3
InChIKey
RYOPKCVNBIKOJU-UHFFFAOYSA-N
Compound name
3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

302.11542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 166.9
[M+Na]+ 325.10464 175.3
[M-H]- 301.10814 170.6
[M+NH4]+ 320.14924 182.4
[M+K]+ 341.07858 171.5
[M+H-H2O]+ 285.11268 161.1
[M+HCOO]- 347.11362 184.7
[M+CH3COO]- 361.12927 199.6
[M+Na-2H]- 323.09009 168.0
[M]+ 302.11487 167.8
[M]- 302.11597 167.8
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