CID 5050

Repirinast

Structural Information

Molecular Formula
C20H21NO5
SMILES
CC1=C(C2=C(C=C1)C3=C(C(=O)C=C(O3)C(=O)OCCC(C)C)C(=O)N2)C
InChI
InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
InChIKey
NFQIAEMCQGTTIR-UHFFFAOYSA-N
Compound name
3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

2938
Patents

355.14197 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 181.8
[M+Na]+ 378.13119 197.2
[M+NH4]+ 373.17579 187.6
[M+K]+ 394.10513 191.2
[M-H]- 354.13469 184.2
[M+Na-2H]- 376.11664 185.2
[M]+ 355.14142 184.7
[M]- 355.14252 184.7
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