CID 474350

Chembl331655

Structural Information

Molecular Formula
C32H41N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)NC4=CC(=CC=C4)OC)O
InChI
InChI=1S/C32H41N3O6S/c1-40-29-15-17-31(18-16-29)42(38,39)35(22-26-11-6-7-12-26)24-28(36)23-34(20-19-25-9-4-3-5-10-25)32(37)33-27-13-8-14-30(21-27)41-2/h3-5,8-10,13-18,21,26,28,36H,6-7,11-12,19-20,22-24H2,1-2H3,(H,33,37)/t28-/m0/s1
InChIKey
PKTSHXHSPQKLGK-NDEPHWFRSA-N
Compound name
1-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.2716 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27888 240.4
[M+Na]+ 618.26082 237.3
[M-H]- 594.26432 251.7
[M+NH4]+ 613.30542 243.1
[M+K]+ 634.23476 235.7
[M+H-H2O]+ 578.26886 229.3
[M+HCOO]- 640.26980 254.6
[M+CH3COO]- 654.28545 263.2
[M+Na-2H]- 616.24627 237.9
[M]+ 595.27105 244.3
[M]- 595.27215 244.3
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.