CID 10426197

Niazirinin

Structural Information

Molecular Formula
C16H19NO6
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)OC(=O)C
InChI
InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1
InChIKey
QSGQMXJNFWYWMM-QOYUQHOESA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

321.12125 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12853 170.4
[M+Na]+ 344.11047 178.8
[M-H]- 320.11397 174.2
[M+NH4]+ 339.15507 181.0
[M+K]+ 360.08441 176.6
[M+H-H2O]+ 304.11851 157.1
[M+HCOO]- 366.11945 183.5
[M+CH3COO]- 380.13510 213.8
[M+Na-2H]- 342.09592 170.3
[M]+ 321.12070 166.8
[M]- 321.12180 166.8
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