CID 154700117

Ns00117826

Structural Information

Molecular Formula
C25H24O10
SMILES
C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C25H24O10/c26-16-7-1-14(2-8-16)3-9-17(27)13-18(28)10-4-15-5-11-19(12-6-15)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h1-12,20-23,25-26,29-31H,13H2,(H,32,33)/b9-3+,10-4+/t20-,21-,22+,23-,25+/m0/s1
InChIKey
YPAFJYREFRCBIU-QRSXUEDKSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.13693 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.14421 209.6
[M+Na]+ 507.12615 211.4
[M-H]- 483.12965 212.6
[M+NH4]+ 502.17075 211.0
[M+K]+ 523.10009 209.2
[M+H-H2O]+ 467.13419 200.3
[M+HCOO]- 529.13513 218.2
[M+CH3COO]- 543.15078 230.0
[M+Na-2H]- 505.11160 203.8
[M]+ 484.13638 208.5
[M]- 484.13748 208.5
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.