CID 6917806

Refchem:908913

Structural Information

Molecular Formula
C30H29Cl2N5O8S4
SMILES
C1CN(CC2=C1C=CC(=C2)S(=O)(=O)NC3=CC(=CC=C3)Cl)S(=O)(=O)NS(=O)(=O)N4CCC5=C(C4)C=C(C=C5)S(=O)(=O)NC6=CC(=CC=C6)Cl
InChI
InChI=1S/C30H29Cl2N5O8S4/c31-25-3-1-5-27(17-25)33-46(38,39)29-9-7-21-11-13-36(19-23(21)15-29)48(42,43)35-49(44,45)37-14-12-22-8-10-30(16-24(22)20-37)47(40,41)34-28-6-2-4-26(32)18-28/h1-10,15-18,33-35H,11-14,19-20H2
InChIKey
QNULJJUWGODZJT-UHFFFAOYSA-N
Compound name
7-N-(3-chlorophenyl)-2-N-[[7-[(3-chlorophenyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

785.0276 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.03488 248.4
[M+Na]+ 808.01682 249.0
[M-H]- 784.02032 252.5
[M+NH4]+ 803.06142 242.8
[M+K]+ 823.99076 242.8
[M+H-H2O]+ 768.02486 242.7
[M+HCOO]- 830.02580 234.7
[M+CH3COO]- 844.04145 276.8
[M+Na-2H]- 806.00227 267.8
[M]+ 785.02705 249.1
[M]- 785.02815 249.1
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

No patent data available for this compound.