CID 15956717

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[4-[(e)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[2,4-dioxo-3-(4-pyridylmethyl)imidazolidin-1-yl]-3-methyl-pentanamide

Structural Information

Molecular Formula
C36H46N6O7S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)/C=N/O)O)N3CC(=O)N(C3=O)CC4=CC=NC=C4
InChI
InChI=1S/C36H46N6O7S/c1-5-26(4)34(42-24-33(44)41(36(42)46)22-29-15-17-37-18-16-29)35(45)39-31(19-27-9-7-6-8-10-27)32(43)23-40(21-25(2)3)50(48,49)30-13-11-28(12-14-30)20-38-47/h6-18,20,25-26,31-32,34,43,47H,5,19,21-24H2,1-4H3,(H,39,45)/b38-20+/t26?,31-,32+,34-/m0/s1
InChIKey
NLOHWICNXXMIHK-ROJAQDSCSA-N
Compound name
(2S)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.3149 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.32218 258.3
[M+Na]+ 729.30412 253.4
[M-H]- 705.30762 265.2
[M+NH4]+ 724.34872 251.7
[M+K]+ 745.27806 252.0
[M+H-H2O]+ 689.31216 247.2
[M+HCOO]- 751.31310 263.9
[M+CH3COO]- 765.32875 285.2
[M+Na-2H]- 727.28957 252.8
[M]+ 706.31435 261.7
[M]- 706.31545 261.7
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.