CID 475823

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

Structural Information

Molecular Formula
C21H21N3O5S
SMILES
CC(C)(C(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N)C(=O)O
InChI
InChI=1S/C21H21N3O5S/c1-21(2,20(26)27)19(25)23-13-9-11-14(12-10-13)24-30(28,29)18-8-4-5-15-16(18)6-3-7-17(15)22/h3-12,24H,22H2,1-2H3,(H,23,25)(H,26,27)
InChIKey
JERWVAGVCLNEMM-UHFFFAOYSA-N
Compound name
3-[4-[(5-aminonaphthalen-1-yl)sulfonylamino]anilino]-2,2-dimethyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

427.12018 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12746 195.9
[M+Na]+ 450.10940 200.1
[M-H]- 426.11290 200.9
[M+NH4]+ 445.15400 204.4
[M+K]+ 466.08334 196.0
[M+H-H2O]+ 410.11744 187.8
[M+HCOO]- 472.11838 209.5
[M+CH3COO]- 486.13403 230.4
[M+Na-2H]- 448.09485 200.9
[M]+ 427.11963 196.5
[M]- 427.12073 196.5
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

patents stripe