CID 92561

56912-29-9

Structural Information

Molecular Formula
C48H63ClN2O8S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C48H63ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-60(54,55)51-38-24-33-43(49)44(35-38)50-47(53)45(46(52)48(2,3)4)59-40-27-31-42(32-28-40)61(56,57)41-29-25-39(26-30-41)58-36-37-22-19-18-20-23-37/h18-20,22-33,35,45,51H,5-17,21,34,36H2,1-4H3,(H,50,53)
InChIKey
WUJTWJZEQRSSPU-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

894.37146 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.37874 304.7
[M+Na]+ 917.36068 310.9
[M+NH4]+ 912.40528 304.1
[M+K]+ 933.33462 300.8
[M-H]- 893.36418 307.9
[M+Na-2H]- 915.34613 310.9
[M]+ 894.37091 307.4
[M]- 894.37201 307.4
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.