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 153.0
[M+Na]+ 257.15121 157.0
[M-H]- 233.15471 156.8
[M+NH4]+ 252.19581 173.6
[M+K]+ 273.12515 156.8
[M+H-H2O]+ 217.15925 149.4
[M+HCOO]- 279.16019 168.6
[M+CH3COO]- 293.17584 191.8
[M+Na-2H]- 255.13666 152.8
[M]+ 234.16144 146.5
[M]- 234.16254 146.5
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.