CID 481177

[(tert-butyl)amino]-n-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-n-benzylcarboxamide

Structural Information

Molecular Formula
C28H41N3O5S
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)CC(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C28H41N3O5S/c1-28(2,3)29-27(33)30(18-22-10-6-5-7-11-22)20-24(32)21-31(19-23-12-8-9-13-23)37(34,35)26-16-14-25(36-4)15-17-26/h5-7,10-11,14-17,23-24,32H,8-9,12-13,18-21H2,1-4H3,(H,29,33)
InChIKey
LWPVEGJANPVWAB-UHFFFAOYSA-N
Compound name
1-benzyl-3-tert-butyl-1-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2767 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.28398 227.6
[M+Na]+ 554.26592 225.1
[M-H]- 530.26942 236.2
[M+NH4]+ 549.31052 233.7
[M+K]+ 570.23986 224.0
[M+H-H2O]+ 514.27396 218.3
[M+HCOO]- 576.27490 240.3
[M+CH3COO]- 590.29055 252.3
[M+Na-2H]- 552.25137 226.0
[M]+ 531.27615 230.6
[M]- 531.27725 230.6
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.