CID 14109863

Blennin a

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1C=C2C(COC2=O)C(C3C1CC(C3)(C)C)O
InChI
InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3
InChIKey
WAZRIBIDVKNFFE-UHFFFAOYSA-N
Compound name
9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 156.2
[M+Na]+ 273.146108 163.3
[M-H]- 249.149614 162.4
[M+NH4]+ 268.190713 178.3
[M+K]+ 289.120048 162.4
[M+H-H2O]+ 233.154150 153.8
[M+HCOO]- 295.155091 171.7
[M+CH3COO]- 309.170741 195.4
[M+Na-2H]- 271.131556 156.6
[M]+ 250.15634142 152.9
[M]- 250.15743858 152.9
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

No patent data available for this compound.