CID 226036

Columbin

Structural Information

Molecular Formula
C20H22O6
SMILES
CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
InChI
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3
InChIKey
AALLCALQGXXWNA-UHFFFAOYSA-N
Compound name
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

163
Patents

358.14163 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 171.5
[M+Na]+ 381.13085 178.0
[M-H]- 357.13435 175.3
[M+NH4]+ 376.17545 192.1
[M+K]+ 397.10479 177.1
[M+H-H2O]+ 341.13889 163.4
[M+HCOO]- 403.13983 174.4
[M+CH3COO]- 417.15548 180.6
[M+Na-2H]- 379.11630 180.1
[M]+ 358.14108 174.9
[M]- 358.14218 174.9
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

patents stripe