CID 481390

(cyclopentylmethyl)(2-hydroxy-3-{[4-(phenylsulfonyl)(3-thienyl)]amino}propyl)(phenylsulfonyl)amine

Structural Information

Molecular Formula
C25H30N2O5S3
SMILES
C1CCC(C1)CN(CC(CNC2=CSC=C2S(=O)(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H30N2O5S3/c28-21(15-26-24-18-33-19-25(24)34(29,30)22-11-3-1-4-12-22)17-27(16-20-9-7-8-10-20)35(31,32)23-13-5-2-6-14-23/h1-6,11-14,18-21,26,28H,7-10,15-17H2
InChIKey
ACDBBRWOSRIJAL-UHFFFAOYSA-N
Compound name
N-[3-[[4-(benzenesulfonyl)thiophen-3-yl]amino]-2-hydroxypropyl]-N-(cyclopentylmethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1317 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.13898 226.7
[M+Na]+ 557.12092 229.0
[M-H]- 533.12442 236.5
[M+NH4]+ 552.16552 234.6
[M+K]+ 573.09486 223.0
[M+H-H2O]+ 517.12896 220.4
[M+HCOO]- 579.12990 232.4
[M+CH3COO]- 593.14555 239.1
[M+Na-2H]- 555.10637 227.6
[M]+ 534.13115 228.0
[M]- 534.13225 228.0
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.