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]+ 371.12712 181.7
[M+Na]+ 393.10906 183.4
[M-H]- 369.11256 184.9
[M+NH4]+ 388.15366 189.4
[M+K]+ 409.08300 182.6
[M+H-H2O]+ 353.11710 173.8
[M+HCOO]- 415.11804 189.8
[M+CH3COO]- 429.13369 212.5
[M+Na-2H]- 391.09451 181.3
[M]+ 370.11929 181.2
[M]- 370.12039 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.