CID 5387810

((6-o-(3-(3,4-dihydroxyphenyl)acryloyl)hexopyranosyl)oxy)(phenyl)acetonitrile

Structural Information

Molecular Formula
C23H23NO9
SMILES
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C23H23NO9/c24-11-17(14-4-2-1-3-5-14)32-23-22(30)21(29)20(28)18(33-23)12-31-19(27)9-7-13-6-8-15(25)16(26)10-13/h1-10,17-18,20-23,25-26,28-30H,12H2/b9-7+
InChIKey
HUKWADINTARKBT-VQHVLOKHSA-N
Compound name
[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.13727 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14455 208.0
[M+Na]+ 480.12649 213.4
[M-H]- 456.12999 210.0
[M+NH4]+ 475.17109 210.6
[M+K]+ 496.10043 209.8
[M+H-H2O]+ 440.13453 193.0
[M+HCOO]- 502.13547 215.3
[M+CH3COO]- 516.15112 231.3
[M+Na-2H]- 478.11194 203.7
[M]+ 457.13672 202.1
[M]- 457.13782 202.1
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.