CID 14057203

Isochesnatin

Structural Information

Molecular Formula
C27H26O18
SMILES
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O
InChI
InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)
InChIKey
FQQGWAGNNCHGAN-UHFFFAOYSA-N
Compound name
2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.11194 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.11922 233.4
[M+Na]+ 661.10116 235.7
[M+NH4]+ 656.14576 234.9
[M+K]+ 677.07510 239.1
[M-H]- 637.10466 228.6
[M+Na-2H]- 659.08661 254.2
[M]+ 638.11139 232.9
[M]- 638.11249 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.