CID 14543197

Isoprocurcumenol

Structural Information

Molecular Formula
C15H22O2
SMILES
CC(=C1CC2C(CCC2(C)O)C(=C)CC1=O)C
InChI
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3
InChIKey
ITIGZFMSPAFZAE-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

234.16199 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 151.3
[M+Na]+ 257.15121 156.5
[M-H]- 233.15471 155.3
[M+NH4]+ 252.19581 172.3
[M+K]+ 273.12515 155.5
[M+H-H2O]+ 217.15925 148.2
[M+HCOO]- 279.16019 166.5
[M+CH3COO]- 293.17584 192.8
[M+Na-2H]- 255.13666 150.2
[M]+ 234.16144 144.1
[M]- 234.16254 144.1
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