CID 165771458

5-[(4-sulfamoylphenyl)formamido]-n-(20-{5-[(4-sulfamoylphenyl)formamido]pentanamido}-3,6,9,12,15,18-hexaoxaicosan-1-yl)pentanamide

Structural Information

Molecular Formula
C38H60N6O14S2
SMILES
C1=CC(=CC=C1C(=O)NCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)S(=O)(=O)N
InChI
InChI=1S/C38H60N6O14S2/c39-59(49,50)33-11-7-31(8-12-33)37(47)43-15-3-1-5-35(45)41-17-19-53-21-23-55-25-27-57-29-30-58-28-26-56-24-22-54-20-18-42-36(46)6-2-4-16-44-38(48)32-9-13-34(14-10-32)60(40,51)52/h7-14H,1-6,15-30H2,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H2,39,49,50)(H2,40,51,52)
InChIKey
PKDCBXSYRNUYAV-UHFFFAOYSA-N
Compound name
N-[5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[5-[(4-sulfamoylbenzoyl)amino]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentyl]-4-sulfamoylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.3609 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.36818 283.9
[M+Na]+ 911.35012 288.6
[M-H]- 887.35362 284.3
[M+NH4]+ 906.39472 286.6
[M+K]+ 927.32406 279.8
[M+H-H2O]+ 871.35816 266.0
[M+HCOO]- 933.35910 287.1
[M+CH3COO]- 947.37475 313.4
[M+Na-2H]- 909.33557 312.2
[M]+ 888.36035 311.4
[M]- 888.36145 311.4
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

No patent data available for this compound.