CID 475822

2,2-dimethyl-3-[4-[[5-(methylamino)-1-naphthyl]sulfonylamino]anilino]-3-oxo-propanoic acid

Structural Information

Molecular Formula
C22H23N3O5S
SMILES
CC(C)(C(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC)C(=O)O
InChI
InChI=1S/C22H23N3O5S/c1-22(2,21(27)28)20(26)24-14-10-12-15(13-11-14)25-31(29,30)19-9-5-6-16-17(19)7-4-8-18(16)23-3/h4-13,23,25H,1-3H3,(H,24,26)(H,27,28)
InChIKey
RMQFJHNWMLXZJQ-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-[4-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]anilino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.13583 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14311 199.7
[M+Na]+ 464.12505 203.4
[M-H]- 440.12855 205.0
[M+NH4]+ 459.16965 207.9
[M+K]+ 480.09899 199.4
[M+H-H2O]+ 424.13309 191.3
[M+HCOO]- 486.13403 213.6
[M+CH3COO]- 500.14968 233.7
[M+Na-2H]- 462.11050 205.3
[M]+ 441.13528 201.6
[M]- 441.13638 201.6
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.