CID 9946625

Epoxybergamottin

Structural Information

Molecular Formula
C21H22O5
SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C
InChI
InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+
InChIKey
OOKSPQLCQUBEKU-MDWZMJQESA-N
Compound name
4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

38
Patents

354.14673 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.154006 181.9
[M+Na]+ 377.135948 194.3
[M-H]- 353.139454 193.7
[M+NH4]+ 372.180553 192.6
[M+K]+ 393.109888 193.4
[M+H-H2O]+ 337.143990 175.7
[M+HCOO]- 399.144931 200.6
[M+CH3COO]- 413.160581 216.5
[M+Na-2H]- 375.121396 187.6
[M]+ 354.14618142 195.4
[M]- 354.14727858 195.4
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