CID 3083803

Dehydrodeguelin

Structural Information

Molecular Formula
C23H20O6
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
InChI
InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
InChIKey
NGQVFILFHVPLFE-UHFFFAOYSA-N
Compound name
17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

392.12598 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13326 191.4
[M+Na]+ 415.11520 202.9
[M-H]- 391.11870 201.2
[M+NH4]+ 410.15980 205.0
[M+K]+ 431.08914 202.9
[M+H-H2O]+ 375.12324 181.0
[M+HCOO]- 437.12418 204.7
[M+CH3COO]- 451.13983 202.7
[M+Na-2H]- 413.10065 199.6
[M]+ 392.12543 200.2
[M]- 392.12653 200.2
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