CID 14589048

8alpha,13r-epoxy-14-labden-19-oic acid

Structural Information

Molecular Formula
C20H32O3
SMILES
CC1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C(=O)O)C)C=C
InChI
InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)
InChIKey
POQLUTMXUBSNEN-UHFFFAOYSA-N
Compound name
3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

320.23514 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 178.4
[M+Na]+ 343.22436 186.9
[M+NH4]+ 338.26896 191.7
[M+K]+ 359.19830 173.8
[M-H]- 319.22786 181.0
[M+Na-2H]- 341.20981 183.6
[M]+ 320.23459 180.9
[M]- 320.23569 180.9
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