CID 3082459

37347-91-4

Structural Information

Molecular Formula
C22H30O4
SMILES
CCCCCC1=CC(=C2C3C=C(C=CC3C(OC2(C1)C(=O)O)(C)C)C)O
InChI
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)19-16-11-14(2)9-10-17(16)21(3,4)26-22(19,13-15)20(24)25/h9-12,16-17,23H,5-8,13H2,1-4H3,(H,24,25)
InChIKey
YZGCYNMNFASAOK-UHFFFAOYSA-N
Compound name
1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

358.21442 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 186.9
[M+Na]+ 381.203638 193.9
[M-H]- 357.207144 189.7
[M+NH4]+ 376.248243 203.6
[M+K]+ 397.177578 190.5
[M+H-H2O]+ 341.211680 180.7
[M+HCOO]- 403.212621 198.0
[M+CH3COO]- 417.228271 215.5
[M+Na-2H]- 379.189086 189.4
[M]+ 358.21387142 188.7
[M]- 358.21496858 188.7
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