CID 12305929

9-epiallogibberic acid

Structural Information

Molecular Formula
C18H20O3
SMILES
CC1=C2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC=C1)O)C(=O)O
InChI
InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15+,17-,18-/m0/s1
InChIKey
IFYWTLQMNWNCFH-DHXZDTOLSA-N
Compound name
(1S,2R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

284.14124 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 165.9
[M+Na]+ 307.13046 174.9
[M+NH4]+ 302.17506 177.5
[M+K]+ 323.10440 168.8
[M-H]- 283.13396 166.3
[M+Na-2H]- 305.11591 167.8
[M]+ 284.14069 167.4
[M]- 284.14179 167.4
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