CID 44258672

Cyclointegrin

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(CCC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)C
InChI
InChI=1S/C21H20O6/c1-21(2)7-6-14-19(24)18-15(23)9-12(25-3)10-17(18)26-20(14)13-5-4-11(22)8-16(13)27-21/h4-5,8-10,22-23H,6-7H2,1-3H3
InChIKey
LRBWGBCDUCRXLG-UHFFFAOYSA-N
Compound name
5,15-dihydroxy-17-methoxy-9,9-dimethyl-8,20-dioxatetracyclo[10.8.0.02,7.014,19]icosa-1(12),2(7),3,5,14,16,18-heptaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 191.8
[M+Na]+ 391.11520 196.3
[M+NH4]+ 386.15980 194.2
[M+K]+ 407.08914 193.0
[M-H]- 367.11870 193.2
[M+Na-2H]- 389.10065 191.7
[M]+ 368.12543 192.9
[M]- 368.12653 192.9
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

No patent data available for this compound.