CID 16073549

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

Structural Information

Molecular Formula
C30H44N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CCCNC2=O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H44N4O6S/c1-21(2)19-33(41(38,39)25-14-12-24(40-5)13-15-25)20-27(35)26(18-23-10-7-6-8-11-23)32-29(36)28(22(3)4)34-17-9-16-31-30(34)37/h6-8,10-15,21-22,26-28,35H,9,16-20H2,1-5H3,(H,31,37)(H,32,36)/t26-,27+,28-/m0/s1
InChIKey
KQLDOPRHRPVXBL-IARZGTGTSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.29816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30544 233.4
[M+Na]+ 611.28738 228.4
[M-H]- 587.29088 235.8
[M+NH4]+ 606.33198 230.9
[M+K]+ 627.26132 226.7
[M+H-H2O]+ 571.29542 223.0
[M+HCOO]- 633.29636 235.8
[M+CH3COO]- 647.31201 260.8
[M+Na-2H]- 609.27283 227.8
[M]+ 588.29761 233.1
[M]- 588.29871 233.1
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.