CID 57496162

Sc83288

Structural Information

Molecular Formula
C27H31N7O7S2
SMILES
COC(=O)N1CCN(CC1)C(=N)C2=CC(=CC=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C27H31N7O7S2/c1-41-27(36)34-15-13-33(14-16-34)25(28)20-3-2-4-22(17-20)32-26(35)31-21-7-11-24(12-8-21)43(39,40)30-18-19-5-9-23(10-6-19)42(29,37)38/h2-12,17,28,30H,13-16,18H2,1H3,(H2,29,37,38)(H2,31,32,35)
InChIKey
UJKWTQWUYKHLGQ-UHFFFAOYSA-N
Compound name
methyl 4-[3-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamoylamino]benzenecarboximidoyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

629.17267 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.17995 224.2
[M+Na]+ 652.16189 228.1
[M+NH4]+ 647.20649 224.1
[M+K]+ 668.13583 224.7
[M-H]- 628.16539 227.6
[M+Na-2H]- 650.14734 231.6
[M]+ 629.17212 225.6
[M]- 629.17322 225.6
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