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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.148526	150.1
[M+Na]+	271.130468	158.9
[M-H]-	247.133974	156.3
[M+NH4]+	266.175073	168.6
[M+K]+	287.104408	157.7
[M+H-H2O]+	231.138510	148.0
[M+HCOO]-	293.139451	165.3
[M+CH3COO]-	307.155101	198.3
[M+Na-2H]-	269.115916	153.1
[M]+	248.14070142	150.8
[M]-	248.14179858	150.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.