CID 146672907

Asperaculane d

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CC[C@@H]2/C(=C(\C)/C(=O)O)/CC[C@]2(CC1)C
InChI
InChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/b12-11+/t13-,15-/m1/s1
InChIKey
KFDDUAXEWGCSIT-QXFGWPSGSA-N
Compound name
(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 151.5
[M+Na]+ 257.15121 158.3
[M+NH4]+ 252.19581 159.8
[M+K]+ 273.12515 154.8
[M-H]- 233.15471 151.7
[M+Na-2H]- 255.13666 154.5
[M]+ 234.16144 152.4
[M]- 234.16254 152.4
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.