CID 14059031

(z)-alpha-bergamotenoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CCC2CC1C2(C)CC/C=C(\C)/C(=O)O
InChI
InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5+
InChIKey
CTORLPNPQPAKGI-VZUCSPMQSA-N
Compound name
(E)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 172.5
[M+Na]+ 257.15121 176.4
[M-H]- 233.15471 170.0
[M+NH4]+ 252.19581 189.4
[M+K]+ 273.12515 176.1
[M+H-H2O]+ 217.15925 164.1
[M+HCOO]- 279.16019 182.4
[M+CH3COO]- 293.17584 199.6
[M+Na-2H]- 255.13666 176.9
[M]+ 234.16144 184.2
[M]- 234.16254 184.2
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.