CID 154956436

Chembl5437532

Structural Information

Molecular Formula
C20H27N3O5S
SMILES
CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[C@@]3(CSC(=N3)/C(=N/O)/C)C
InChI
InChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1
InChIKey
FEAXXOSOWZCDTJ-NVUXMUDASA-N
Compound name
(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

421.16714 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17442 198.6
[M+Na]+ 444.15636 207.3
[M+NH4]+ 439.20096 204.8
[M+K]+ 460.13030 203.2
[M-H]- 420.15986 209.1
[M+Na-2H]- 442.14181 205.4
[M]+ 421.16659 204.1
[M]- 421.16769 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe