CID 5270506

Chembl504264

Structural Information

Molecular Formula
C21H30O2
SMILES
C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(O3)C=CC(=C4)O)C)CCCC2(C)C
InChI
InChI=1S/C21H30O2/c1-14-6-9-18-19(2,3)10-5-11-21(18)20(14,4)13-15-12-16(22)7-8-17(15)23-21/h7-8,12,14,18,22H,5-6,9-11,13H2,1-4H3/t14-,18-,20+,21-/m0/s1
InChIKey
UYLGYRGJFUJKFM-PXNLJIHASA-N
Compound name
(1S,10R,11S,14S)-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

54
Patents

314.22458 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 176.7
[M+Na]+ 337.21380 183.2
[M-H]- 313.21730 181.8
[M+NH4]+ 332.25840 198.0
[M+K]+ 353.18774 179.4
[M+H-H2O]+ 297.22184 168.5
[M+HCOO]- 359.22278 185.7
[M+CH3COO]- 373.23843 186.2
[M+Na-2H]- 335.19925 181.4
[M]+ 314.22403 172.4
[M]- 314.22513 172.4
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