CID 354654

Ferutinin

Structural Information

Molecular Formula
C22H30O4
SMILES
CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C
InChI
InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChIKey
CYSHNJQMYORNJI-YUVXSKOASA-N
Compound name
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

62
References

71
Patents

358.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 180.5
[M+Na]+ 381.20364 187.9
[M+NH4]+ 376.24824 189.0
[M+K]+ 397.17758 182.8
[M-H]- 357.20714 182.0
[M+Na-2H]- 379.18909 185.5
[M]+ 358.21387 182.1
[M]- 358.21497 182.1
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