CID 6483544

Schembl6228257

Structural Information

Molecular Formula
C28H26N4O8S4
SMILES
COC1=CC=CC(=C1SSC2=C(C=CC=C2OC)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C28H26N4O8S4/c1-39-23-7-3-5-21(27(33)31-17-9-13-19(14-10-17)43(29,35)36)25(23)41-42-26-22(6-4-8-24(26)40-2)28(34)32-18-11-15-20(16-12-18)44(30,37)38/h3-16H,1-2H3,(H,31,33)(H,32,34)(H2,29,35,36)(H2,30,37,38)
InChIKey
BVDCATRHKZDEML-UHFFFAOYSA-N
Compound name
3-methoxy-2-[[2-methoxy-6-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]-N-(4-sulfamoylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

674.06335 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.07063 247.2
[M+Na]+ 697.05257 247.1
[M-H]- 673.05607 251.7
[M+NH4]+ 692.09717 243.3
[M+K]+ 713.02651 237.4
[M+H-H2O]+ 657.06061 236.2
[M+HCOO]- 719.06155 246.8
[M+CH3COO]- 733.07720 269.2
[M+Na-2H]- 695.03802 255.6
[M]+ 674.06280 246.5
[M]- 674.06390 246.5
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