CID 475818

Bay-43-9695

Structural Information

Molecular Formula
C22H25N3O4S
SMILES
CC(C)(CO)C(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC
InChI
InChI=1S/C22H25N3O4S/c1-22(2,14-26)21(27)24-15-10-12-16(13-11-15)25-30(28,29)20-9-5-6-17-18(20)7-4-8-19(17)23-3/h4-13,23,25-26H,14H2,1-3H3,(H,24,27)
InChIKey
YUJQCLQKLOZLMR-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2-dimethyl-N-[4-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

427.1566 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16388 198.0
[M+Na]+ 450.14582 202.2
[M-H]- 426.14932 203.3
[M+NH4]+ 445.19042 207.2
[M+K]+ 466.11976 197.3
[M+H-H2O]+ 410.15386 189.6
[M+HCOO]- 472.15480 212.7
[M+CH3COO]- 486.17045 231.2
[M+Na-2H]- 448.13127 204.1
[M]+ 427.15605 199.8
[M]- 427.15715 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe