CID 42608229

Magdalenic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
C/C/1=C\[C@H]2[C@H](CC/C(=C\CC1)/C(=O)O)C(=C)CC[C@@H]2C(C)C
InChI
InChI=1S/C20H30O2/c1-13(2)17-10-8-15(4)18-11-9-16(20(21)22)7-5-6-14(3)12-19(17)18/h7,12-13,17-19H,4-6,8-11H2,1-3H3,(H,21,22)/b14-12+,16-7+/t17-,18-,19-/m1/s1
InChIKey
WFSJUNZXGBJBSF-FDIPDKTDSA-N
Compound name
(1R,4aS,7E,11E,12aS)-11-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.22458 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 173.1
[M+Na]+ 325.21380 176.7
[M-H]- 301.21730 172.5
[M+NH4]+ 320.25840 186.2
[M+K]+ 341.18774 173.3
[M+H-H2O]+ 285.22184 170.4
[M+HCOO]- 347.22278 184.9
[M+CH3COO]- 361.23843 203.5
[M+Na-2H]- 323.19925 169.0
[M]+ 302.22403 165.3
[M]- 302.22513 165.3
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.