CID 15956725

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[4-[(e)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[3-[(6-methyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide

Structural Information

Molecular Formula
C37H50N6O6S
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=CN=C(C=C4)C
InChI
InChI=1S/C37H50N6O6S/c1-6-27(4)35(43-19-18-41(37(43)46)24-31-13-12-28(5)38-21-31)36(45)40-33(20-29-10-8-7-9-11-29)34(44)25-42(23-26(2)3)50(48,49)32-16-14-30(15-17-32)22-39-47/h7-17,21-22,26-27,33-35,44,47H,6,18-20,23-25H2,1-5H3,(H,40,45)/b39-22+/t27?,33-,34+,35-/m0/s1
InChIKey
PMPSNLHVCNOANE-KJNXZSLPSA-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-[3-[(6-methylpyridin-3-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.35126 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.35854 260.8
[M+Na]+ 729.34048 255.7
[M-H]- 705.34398 267.6
[M+NH4]+ 724.38508 254.5
[M+K]+ 745.31442 253.7
[M+H-H2O]+ 689.34852 249.6
[M+HCOO]- 751.34946 265.8
[M+CH3COO]- 765.36511 286.3
[M+Na-2H]- 727.32593 254.4
[M]+ 706.35071 264.0
[M]- 706.35181 264.0
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.