CID 510865

Bdbm50174463

Structural Information

Molecular Formula
C20H26ClNO6S
SMILES
CCCCS(=O)(=O)N1CCCC(C1)(CC2=CC=C(C=C2)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H26ClNO6S/c1-2-3-11-29(27,28)22-10-4-9-20(14-22,18(24)12-17(23)19(25)26)13-15-5-7-16(21)8-6-15/h5-8H,2-4,9-14H2,1H3,(H,25,26)
InChIKey
CFMMNDSPDHMKEK-UHFFFAOYSA-N
Compound name
4-[1-butylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.11694 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12422 195.8
[M+Na]+ 466.10616 199.4
[M-H]- 442.10966 198.5
[M+NH4]+ 461.15076 205.5
[M+K]+ 482.08010 195.0
[M+H-H2O]+ 426.11420 190.0
[M+HCOO]- 488.11514 199.3
[M+CH3COO]- 502.13079 221.8
[M+Na-2H]- 464.09161 194.4
[M]+ 443.11639 200.1
[M]- 443.11749 200.1
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

No patent data available for this compound.