CID 15886996

Macrophyllic acid a

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=C2C[C@@H](CC[C@]2(CCC1)C)/C=C/C(=O)O
InChI
InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)/b6-5+/t12-,15-/m1/s1
InChIKey
CFUISBDJXHZKJK-OBLPCYNLSA-N
Compound name
(E)-3-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-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 155.9
[M+Na]+ 257.15121 160.8
[M-H]- 233.15471 158.0
[M+NH4]+ 252.19581 176.1
[M+K]+ 273.12515 157.2
[M+H-H2O]+ 217.15925 150.7
[M+HCOO]- 279.16019 170.8
[M+CH3COO]- 293.17584 190.1
[M+Na-2H]- 255.13666 158.2
[M]+ 234.16144 150.9
[M]- 234.16254 150.9
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.