CID 146170987

Chebi:150859

Structural Information

Molecular Formula
C18H12O7
SMILES
C1C(=O)C=C(C2=C(C3=C(C4=C(C=C3C(=C21)O)O[C@@H]5[C@H]4C=CO5)O)O)O
InChI
InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,4-5,7,18,20-23H,3H2/t7-,18+/m0/s1
InChIKey
FBMKVFWLELAJTD-ULCDLSAGSA-N
Compound name
(4S,8R)-2,13,18,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,13,17,19-heptaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0583 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06558 169.8
[M+Na]+ 363.04752 180.9
[M-H]- 339.05102 175.3
[M+NH4]+ 358.09212 186.4
[M+K]+ 379.02146 178.0
[M+H-H2O]+ 323.05556 166.9
[M+HCOO]- 385.05650 182.1
[M+CH3COO]- 399.07215 181.4
[M+Na-2H]- 361.03297 172.9
[M]+ 340.05775 173.9
[M]- 340.05885 173.9
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.