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
2
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]+ 485.144206 209.6
[M+Na]+ 507.126148 211.4
[M-H]- 483.129654 212.6
[M+NH4]+ 502.170753 211.0
[M+K]+ 523.100088 209.2
[M+H-H2O]+ 467.134190 200.3
[M+HCOO]- 529.135131 218.2
[M+CH3COO]- 543.150781 230.0
[M+Na-2H]- 505.111596 203.8
[M]+ 484.13638142 208.5
[M]- 484.13747858 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.