CID 11577408

Chembl479508

Structural Information

Molecular Formula
C25H28O13
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O
InChI
InChI=1S/C25H28O13/c1-33-15-10-13(24(31)32)5-6-14(15)37-25-23(30)22(29)21(28)18(38-25)11-36-19(26)7-4-12-8-16(34-2)20(27)17(9-12)35-3/h4-10,18,21-23,25,27-30H,11H2,1-3H3,(H,31,32)/b7-4+/t18-,21-,22+,23-,25-/m1/s1
InChIKey
SSFMJKGLSYRLSQ-KLZOENCOSA-N
Compound name
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.153 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16028 217.3
[M+Na]+ 559.14222 220.0
[M-H]- 535.14572 221.1
[M+NH4]+ 554.18682 217.3
[M+K]+ 575.11616 222.0
[M+H-H2O]+ 519.15026 207.2
[M+HCOO]- 581.15120 226.7
[M+CH3COO]- 595.16685 242.1
[M+Na-2H]- 557.12767 211.9
[M]+ 536.15245 223.8
[M]- 536.15355 223.8
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.