CID 4349880

3-methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid

Structural Information

Molecular Formula
C16H22N2O6S
SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCOCC2
InChI
InChI=1S/C16H22N2O6S/c1-11(2)14(16(20)21)17-15(19)12-4-3-5-13(10-12)25(22,23)18-6-8-24-9-7-18/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKey
XDZCJZJVUIMYOF-UHFFFAOYSA-N
Compound name
3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.11984 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.127116 181.7
[M+Na]+ 393.109058 183.4
[M-H]- 369.112564 184.9
[M+NH4]+ 388.153663 189.4
[M+K]+ 409.082998 182.6
[M+H-H2O]+ 353.117100 173.8
[M+HCOO]- 415.118041 189.8
[M+CH3COO]- 429.133691 212.5
[M+Na-2H]- 391.094506 181.3
[M]+ 370.11929142 181.2
[M]- 370.12038858 181.2
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.