CID 5326077

Ophiocerate

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=C2CC(C[C@H]3C[C@]3([C@@H]2CC1=O)C(=O)O)(C)C
InChI
InChI=1S/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1
InChIKey
STEFDXGKULBYNU-ISOBSLSZSA-N
Compound name
(1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.14125 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 150.1
[M+Na]+ 271.13047 158.9
[M-H]- 247.13397 156.3
[M+NH4]+ 266.17507 168.6
[M+K]+ 287.10441 157.7
[M+H-H2O]+ 231.13851 148.0
[M+HCOO]- 293.13945 165.3
[M+CH3COO]- 307.15510 198.3
[M+Na-2H]- 269.11592 153.1
[M]+ 248.14070 150.8
[M]- 248.14180 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.