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
2
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 186.7
[M+Na]+ 391.11520 193.1
[M-H]- 367.11870 189.5
[M+NH4]+ 386.15980 192.9
[M+K]+ 407.08914 192.7
[M+H-H2O]+ 351.12324 181.7
[M+HCOO]- 413.12418 192.2
[M+CH3COO]- 427.13983 190.0
[M+Na-2H]- 389.10065 185.8
[M]+ 368.12543 188.7
[M]- 368.12653 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