CID 11787237

N-[(1s,4r)-4-benzyl-5-[[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]amino]-1-isopropyl-2,5-dioxo-pentyl]-5-methyl-isoxazole-3-carboxamide

Structural Information

Molecular Formula
C35H36ClN5O7
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C(C)C)C(=O)C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C35H36ClN5O7/c1-21(2)32(39-35(45)30-16-22(3)48-40-30)31(42)19-25(17-23-10-6-4-7-11-23)33(43)38-29(18-24-12-8-5-9-13-24)34(44)37-28-15-14-26(41(46)47)20-27(28)36/h4-16,20-21,25,29,32H,17-19H2,1-3H3,(H,37,44)(H,38,43)(H,39,45)/t25-,29+,32+/m1/s1
InChIKey
LSXYWDDSGZMLNM-ISXOHIFFSA-N
Compound name
N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.23035 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.23763 258.7
[M+Na]+ 696.21957 253.0
[M-H]- 672.22307 268.7
[M+NH4]+ 691.26417 253.8
[M+K]+ 712.19351 248.3
[M+H-H2O]+ 656.22761 251.4
[M+HCOO]- 718.22855 269.8
[M+CH3COO]- 732.24420 272.0
[M+Na-2H]- 694.20502 253.8
[M]+ 673.22980 260.7
[M]- 673.23090 260.7
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.