CID 56598918

1365803-52-6

Structural Information

Molecular Formula
C21H24N2O7S2
SMILES
CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC(C2=CC=C(C=C2)CNS(=O)(=O)C)N(C=O)O
InChI
InChI=1S/C21H24N2O7S2/c1-3-4-13-30-19-9-11-20(12-10-19)32(28,29)15-21(23(25)16-24)18-7-5-17(6-8-18)14-22-31(2,26)27/h5-12,16,21-22,25H,13-15H2,1-2H3
InChIKey
VIWDSTUVCAZZDF-UHFFFAOYSA-N
Compound name
N-[2-(4-but-2-ynoxyphenyl)sulfonyl-1-[4-(methanesulfonamidomethyl)phenyl]ethyl]-N-hydroxyformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

480.1025 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.10978 226.4
[M+Na]+ 503.09172 231.6
[M-H]- 479.09522 229.6
[M+NH4]+ 498.13632 231.8
[M+K]+ 519.06566 227.0
[M+H-H2O]+ 463.09976 211.8
[M+HCOO]- 525.10070 231.3
[M+CH3COO]- 539.11635 236.5
[M+Na-2H]- 501.07717 226.0
[M]+ 480.10195 226.4
[M]- 480.10305 226.4
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