CID 45138954

Smnd-309

Structural Information

Molecular Formula
C18H14O8
SMILES
C1=CC(=C(C=C1/C=C(\C2=C(C=CC(=C2O)O)/C=C/C(=O)O)/C(=O)O)O)O
InChI
InChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)/b6-3+,11-7+
InChIKey
OAHRXWZJURTMHG-ACIWFXKJSA-N
Compound name
(E)-2-[6-[(E)-2-carboxyethenyl]-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

358.06888 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 177.8
[M+Na]+ 381.05810 183.6
[M-H]- 357.06160 177.2
[M+NH4]+ 376.10270 186.0
[M+K]+ 397.03204 179.2
[M+H-H2O]+ 341.06614 171.0
[M+HCOO]- 403.06708 190.8
[M+CH3COO]- 417.08273 203.2
[M+Na-2H]- 379.04355 174.4
[M]+ 358.06833 176.0
[M]- 358.06943 176.0
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

patents stripe