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 168.5
[M+Na]+ 334.08972 175.8
[M-H]- 310.09322 168.8
[M+NH4]+ 329.13432 177.4
[M+K]+ 350.06366 173.4
[M+H-H2O]+ 294.09776 155.9
[M+HCOO]- 356.09870 178.0
[M+CH3COO]- 370.11435 206.2
[M+Na-2H]- 332.07517 168.0
[M]+ 311.09995 161.4
[M]- 311.10105 161.4
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