CID 44257504

Leiocalycin

Structural Information

Molecular Formula
C18H14O7
SMILES
COC1=C(C(=C2C(=C1)OCC3=C2OC4=CC5=C(C=C34)OCO5)OC)O
InChI
InChI=1S/C18H14O7/c1-20-14-5-13-15(18(21-2)16(14)19)17-9(6-22-13)8-3-11-12(24-7-23-11)4-10(8)25-17/h3-5,19H,6-7H2,1-2H3
InChIKey
QBUHOSURLPCJPE-UHFFFAOYSA-N
Compound name
14,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.07394 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.081216 170.6
[M+Na]+ 365.063158 182.6
[M-H]- 341.066664 180.9
[M+NH4]+ 360.107763 186.2
[M+K]+ 381.037098 183.9
[M+H-H2O]+ 325.071200 167.1
[M+HCOO]- 387.072141 186.8
[M+CH3COO]- 401.087791 184.1
[M+Na-2H]- 363.048606 177.1
[M]+ 342.07339142 181.9
[M]- 342.07448858 181.9
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.