CID 12305001

Leptosin

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-
InChIKey
NXOKVARAWXQHGX-AUWJEWJLSA-N
Compound name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1162 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 205.2
[M+Na]+ 485.10542 214.2
[M+NH4]+ 480.15002 207.0
[M+K]+ 501.07936 215.2
[M-H]- 461.10892 207.8
[M+Na-2H]- 483.09087 203.0
[M]+ 462.11565 206.6
[M]- 462.11675 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.