CID 168796

28399-17-9

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C
InChI
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,13+,15-/m1/s1
InChIKey
UTXMCYDEIZPGME-VNHYZAJKSA-N
Compound name
2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

234.16199 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 155.5
[M+Na]+ 257.151208 160.0
[M-H]- 233.154714 157.5
[M+NH4]+ 252.195813 175.5
[M+K]+ 273.125148 156.9
[M+H-H2O]+ 217.159250 150.5
[M+HCOO]- 279.160191 169.3
[M+CH3COO]- 293.175841 191.7
[M+Na-2H]- 255.136656 156.6
[M]+ 234.16144142 149.9
[M]- 234.16253858 149.9
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

patents stripe