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]+ 343.08122 170.6
[M+Na]+ 365.06316 182.6
[M-H]- 341.06666 180.9
[M+NH4]+ 360.10776 186.2
[M+K]+ 381.03710 183.9
[M+H-H2O]+ 325.07120 167.1
[M+HCOO]- 387.07214 186.8
[M+CH3COO]- 401.08779 184.1
[M+Na-2H]- 363.04861 177.1
[M]+ 342.07339 181.9
[M]- 342.07449 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.