CID 93504

Levcromakalim

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C
InChI
InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1
InChIKey
TVZCRIROJQEVOT-CABCVRRESA-N
Compound name
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1451
References

5352
Patents

286.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 164.1
[M+Na]+ 309.120958 175.4
[M-H]- 285.124464 168.6
[M+NH4]+ 304.165563 179.9
[M+K]+ 325.094898 169.0
[M+H-H2O]+ 269.129000 151.2
[M+HCOO]- 331.129941 176.8
[M+CH3COO]- 345.145591 174.3
[M+Na-2H]- 307.106406 165.8
[M]+ 286.13119142 158.0
[M]- 286.13228858 158.0
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