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]+ 387.143846 187.9
[M+Na]+ 409.125788 195.4
[M-H]- 385.129294 194.8
[M+NH4]+ 404.170393 200.9
[M+K]+ 425.099728 195.9
[M+H-H2O]+ 369.133830 182.7
[M+HCOO]- 431.134771 202.9
[M+CH3COO]- 445.150421 221.0
[M+Na-2H]- 407.111236 189.9
[M]+ 386.13602142 196.4
[M]- 386.13711858 196.4
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