CID 15956718

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

Structural Information

Molecular Formula
C36H48N6O6S
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)N3CCN(C3=O)CC4=CC=NC=C4
InChI
InChI=1S/C36H48N6O6S/c1-5-27(4)34(42-20-19-40(36(42)45)24-30-15-17-37-18-16-30)35(44)39-32(21-28-9-7-6-8-10-28)33(43)25-41(23-26(2)3)49(47,48)31-13-11-29(12-14-31)22-38-46/h6-18,22,26-27,32-34,43,46H,5,19-21,23-25H2,1-4H3,(H,39,44)/b38-22+/t27?,32-,33+,34-/m0/s1
InChIKey
BLMFIRVFIYVBKR-MPGOGHBCSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.33563 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.34291 256.1
[M+Na]+ 715.32485 250.7
[M-H]- 691.32835 262.8
[M+NH4]+ 710.36945 250.2
[M+K]+ 731.29879 248.8
[M+H-H2O]+ 675.33289 244.8
[M+HCOO]- 737.33383 261.5
[M+CH3COO]- 751.34948 282.2
[M+Na-2H]- 713.31030 250.8
[M]+ 692.33508 258.6
[M]- 692.33618 258.6
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.