CID 630752

Leiocin

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=CC5=C(C=C4O)OCO5)C
InChI
InChI=1S/C21H20O5/c1-21(2)6-5-14-17(26-21)4-3-12-7-13(10-23-20(12)14)15-8-18-19(9-16(15)22)25-11-24-18/h3-6,8-9,13,22H,7,10-11H2,1-2H3
InChIKey
ADVVUFYZTDQZLS-UHFFFAOYSA-N
Compound name
6-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

352.13107 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 180.8
[M+Na]+ 375.12029 189.8
[M-H]- 351.12379 191.6
[M+NH4]+ 370.16489 194.6
[M+K]+ 391.09423 189.7
[M+H-H2O]+ 335.12833 173.8
[M+HCOO]- 397.12927 192.3
[M+CH3COO]- 411.14492 191.9
[M+Na-2H]- 373.10574 186.2
[M]+ 352.13052 183.7
[M]- 352.13162 183.7
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