CID 475819

N-[4-(5-amino-naphthalene-1-sulfonylamino)-phenyl]-3-hydroxy-2,2-dimethyl-propionamide

Structural Information

Molecular Formula
C21H23N3O4S
SMILES
CC(C)(CO)C(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N
InChI
InChI=1S/C21H23N3O4S/c1-21(2,13-25)20(26)23-14-9-11-15(12-10-14)24-29(27,28)19-8-4-5-16-17(19)6-3-7-18(16)22/h3-12,24-25H,13,22H2,1-2H3,(H,23,26)
InChIKey
NPESHVBWKYQUDJ-UHFFFAOYSA-N
Compound name
N-[4-[(5-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

413.14093 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14821 194.1
[M+Na]+ 436.13015 198.8
[M-H]- 412.13365 199.1
[M+NH4]+ 431.17475 203.7
[M+K]+ 452.10409 193.7
[M+H-H2O]+ 396.13819 186.0
[M+HCOO]- 458.13913 208.5
[M+CH3COO]- 472.15478 227.9
[M+Na-2H]- 434.11560 199.7
[M]+ 413.14038 194.7
[M]- 413.14148 194.7
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