CID 11674059

Ent-chromazonarol

Structural Information

Molecular Formula
C21H30O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC4=C(O3)C=CC(=C4)O)C)(C)C
InChI
InChI=1S/C21H30O2/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(22)6-7-16(14)23-21/h6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1
InChIKey
ZKEMVUBEPDXJPL-IZZBFERCSA-N
Compound name
(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

7
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 176.6
[M+Na]+ 337.21380 183.4
[M-H]- 313.21730 181.0
[M+NH4]+ 332.25840 198.3
[M+K]+ 353.18774 179.4
[M+H-H2O]+ 297.22184 168.5
[M+HCOO]- 359.22278 185.2
[M+CH3COO]- 373.23843 186.1
[M+Na-2H]- 335.19925 181.7
[M]+ 314.22403 172.3
[M]- 314.22513 172.3
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