CID 4479458

2-(3-hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

Structural Information

Molecular Formula
C14H17NO7
SMILES
C1=CC(=CC(=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2
InChIKey
KCVXNPDAHDGXFD-UHFFFAOYSA-N
Compound name
2-(3-hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

311.1005 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10778 167.5
[M+Na]+ 334.08972 175.6
[M+NH4]+ 329.13432 168.3
[M+K]+ 350.06366 170.8
[M-H]- 310.09322 160.7
[M+Na-2H]- 332.07517 166.0
[M]+ 311.09995 165.4
[M]- 311.10105 165.4
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

patents stripe