CID 1151802

Alpha-acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3CC4=CC=CC=C4C3
InChI
InChI=1S/C21H25N3O3S/c1-16(25)22-19-6-8-21(9-7-19)28(26,27)24-12-10-23(11-13-24)20-14-17-4-2-3-5-18(17)15-20/h2-9,20H,10-15H2,1H3,(H,22,25)
InChIKey
KYLPQCURLYFTQK-UHFFFAOYSA-N
Compound name
N-[4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

85
References

0
Patents

399.16165 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16893 191.2
[M+Na]+ 422.15087 201.6
[M+NH4]+ 417.19547 197.8
[M+K]+ 438.12481 195.6
[M-H]- 398.15437 195.2
[M+Na-2H]- 420.13632 197.3
[M]+ 399.16110 194.0
[M]- 399.16220 194.0
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

No patent data available for this compound.