CID 16073555

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-2-(2,4-dioxoimidazolidin-1-yl)-3-methyl-butanamide

Structural Information

Molecular Formula
C29H40N4O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CC(=O)NC2=O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H40N4O7S/c1-19(2)16-32(41(38,39)23-13-11-22(40-5)12-14-23)17-25(34)24(15-21-9-7-6-8-10-21)30-28(36)27(20(3)4)33-18-26(35)31-29(33)37/h6-14,19-20,24-25,27,34H,15-18H2,1-5H3,(H,30,36)(H,31,35,37)/t24-,25+,27-/m0/s1
InChIKey
AAKOUXCVTZAGDS-WEWMWRJBSA-N
Compound name
(2S)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2618 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.26908 234.4
[M+Na]+ 611.25102 231.3
[M-H]- 587.25452 238.5
[M+NH4]+ 606.29562 234.1
[M+K]+ 627.22496 230.4
[M+H-H2O]+ 571.25906 225.4
[M+HCOO]- 633.26000 239.7
[M+CH3COO]- 647.27565 260.0
[M+Na-2H]- 609.23647 227.3
[M]+ 588.26125 237.2
[M]- 588.26235 237.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.