CID 5318298

3-hydroxyneogrifolin

Structural Information

Molecular Formula
C22H32O3
SMILES
CC1=CC(=C(C(=C1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O
InChI
InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKey
BACDZNLMIXNCOG-JTCWOHKRSA-N
Compound name
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

344.23514 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 190.0
[M+Na]+ 367.22436 198.9
[M+NH4]+ 362.26896 194.0
[M+K]+ 383.19830 193.1
[M-H]- 343.22786 188.6
[M+Na-2H]- 365.20981 189.8
[M]+ 344.23459 190.4
[M]- 344.23569 190.4
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