CID 4475719

(2r)-taxiphyllin

Structural Information

Molecular Formula
C14H17NO7
SMILES
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
InChI
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2
InChIKey
NVLTYOJHPBMILU-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

105
References

536
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

literature stripe

Patent stripe

patents stripe