CID 9839143

Emakalim

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C=CC=CC3=O)O)C
InChI
InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3/t15-,16+/m1/s1
InChIKey
MMSFHQSHXRMPLJ-CVEARBPZSA-N
Compound name
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyridin-1-yl)-3,4-dihydrochromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

748
Patents

296.1161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12338 167.8
[M+Na]+ 319.10532 182.2
[M+NH4]+ 314.14992 173.2
[M+K]+ 335.07926 170.7
[M-H]- 295.10882 165.1
[M+Na-2H]- 317.09077 172.5
[M]+ 296.11555 168.5
[M]- 296.11665 168.5
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