CID 15956730

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

Structural Information

Molecular Formula
C38H50N6O6S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)/C=N/O)O)N4CCN(C4=O)CC5=CN=CC=C5
InChI
InChI=1S/C38H50N6O6S/c1-3-28(2)36(44-21-20-42(38(44)47)25-32-14-9-19-39-23-32)37(46)41-34(22-29-10-5-4-6-11-29)35(45)27-43(26-31-12-7-8-13-31)51(49,50)33-17-15-30(16-18-33)24-40-48/h4-6,9-11,14-19,23-24,28,31,34-36,45,48H,3,7-8,12-13,20-22,25-27H2,1-2H3,(H,41,46)/b40-24+/t28?,34-,35+,36-/m0/s1
InChIKey
RBNGSSQVWYZDMV-RCURVBAOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.35126 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.35854 256.8
[M+Na]+ 741.34048 249.8
[M-H]- 717.34398 266.5
[M+NH4]+ 736.38508 251.3
[M+K]+ 757.31442 248.2
[M+H-H2O]+ 701.34852 246.3
[M+HCOO]- 763.34946 262.1
[M+CH3COO]- 777.36511 283.3
[M+Na-2H]- 739.32593 250.1
[M]+ 718.35071 256.5
[M]- 718.35181 256.5
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.