CID 467226

N-[(1s)-1-[(2r,3s)-3-[[[(2s)-2-formamido-3-methyl-pentanoyl]amino]methyl]oxiran-2-yl]-2-phenyl-ethyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C32H38N6O6
SMILES
CCC(C)[C@@H](C(=O)NC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)NC=O
InChI
InChI=1S/C32H38N6O6/c1-3-19(2)28(35-18-39)32(43)34-17-26-29(44-26)24(15-20-9-5-4-6-10-20)37-31(42)25(16-27(33)40)38-30(41)23-14-13-21-11-7-8-12-22(21)36-23/h4-14,18-19,24-26,28-29H,3,15-17H2,1-2H3,(H2,33,40)(H,34,43)(H,35,39)(H,37,42)(H,38,41)/t19?,24-,25?,26-,28-,29+/m0/s1
InChIKey
DJMVBBPWAZFZFU-NXARBGKUSA-N
Compound name
N-[(1S)-1-[(2R,3S)-3-[[[(2S)-2-formamido-3-methylpentanoyl]amino]methyl]oxiran-2-yl]-2-phenylethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.2853 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.29258 232.4
[M+Na]+ 625.27452 230.0
[M-H]- 601.27802 239.7
[M+NH4]+ 620.31912 226.0
[M+K]+ 641.24846 228.4
[M+H-H2O]+ 585.28256 222.6
[M+HCOO]- 647.28350 247.7
[M+CH3COO]- 661.29915 275.8
[M+Na-2H]- 623.25997 230.0
[M]+ 602.28475 235.6
[M]- 602.28585 235.6
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.