CID 3081930

Curzerenone

Structural Information

Molecular Formula
C15H18O2
SMILES
CC1=COC2=C1C(=O)[C@@H]([C@@](C2)(C)C=C)C(=C)C
InChI
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1
InChIKey
ZVMJXSJCBLRAPD-ZFWWWQNUSA-N
Compound name
(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

277
Patents

230.13068 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 149.9
[M+Na]+ 253.119898 159.5
[M-H]- 229.123404 155.5
[M+NH4]+ 248.164503 172.3
[M+K]+ 269.093838 156.6
[M+H-H2O]+ 213.127940 146.1
[M+HCOO]- 275.128881 169.3
[M+CH3COO]- 289.144531 194.1
[M+Na-2H]- 251.105346 152.2
[M]+ 230.13013142 151.3
[M]- 230.13122858 151.3
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