CID 481340

1-[3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxy-propyl]-1-benzyl-3-tert-butyl-urea

Structural Information

Molecular Formula
C27H39N3O4S
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)CC(CN(CC2CCCC2)S(=O)(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C27H39N3O4S/c1-27(2,3)28-26(32)29(18-22-12-6-4-7-13-22)20-24(31)21-30(19-23-14-10-11-15-23)35(33,34)25-16-8-5-9-17-25/h4-9,12-13,16-17,23-24,31H,10-11,14-15,18-21H2,1-3H3,(H,28,32)
InChIKey
ZTIHPVWWERJWJC-UHFFFAOYSA-N
Compound name
1-[3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxypropyl]-1-benzyl-3-tert-butylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.2661 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.27338 220.8
[M+Na]+ 524.25532 218.3
[M-H]- 500.25882 229.3
[M+NH4]+ 519.29992 228.0
[M+K]+ 540.22926 216.5
[M+H-H2O]+ 484.26336 211.5
[M+HCOO]- 546.26430 233.7
[M+CH3COO]- 560.27995 246.0
[M+Na-2H]- 522.24077 219.7
[M]+ 501.26555 221.7
[M]- 501.26665 221.7
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.