CID 316681

55442-07-4

Structural Information

Molecular Formula
C34H42N4O8S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCN(CCN(CCNS(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C34H42N4O8S4/c1-27-5-13-31(14-6-27)47(39,40)35-21-23-37(49(43,44)33-17-9-29(3)10-18-33)25-26-38(50(45,46)34-19-11-30(4)12-20-34)24-22-36-48(41,42)32-15-7-28(2)8-16-32/h5-20,35-36H,21-26H2,1-4H3
InChIKey
QIWSTPSOLZVXIB-UHFFFAOYSA-N
Compound name
4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

762.18854 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.19582 253.5
[M+Na]+ 785.17776 258.4
[M+NH4]+ 780.22236 254.3
[M+K]+ 801.15170 249.8
[M-H]- 761.18126 257.1
[M+Na-2H]- 783.16321 262.7
[M]+ 762.18799 256.6
[M]- 762.18909 256.6
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