CID 91698393

Libanotin

Structural Information

Molecular Formula
C21H22O7
SMILES
C/C=C(/C)\C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-
InChIKey
FFCDTHIJWHJUQJ-WDZFZDKYSA-N
Compound name
[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 185.4
[M+Na]+ 409.12579 195.4
[M+NH4]+ 404.17039 189.9
[M+K]+ 425.09973 194.8
[M-H]- 385.12929 186.7
[M+Na-2H]- 407.11124 185.0
[M]+ 386.13602 186.9
[M]- 386.13712 186.9
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.