CID 467229

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

Structural Information

Molecular Formula
C31H36N6O6
SMILES
CC(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/C31H36N6O6/c1-18(2)27(34-17-38)31(42)33-16-25-28(43-25)23(14-19-8-4-3-5-9-19)36-30(41)24(15-26(32)39)37-29(40)22-13-12-20-10-6-7-11-21(20)35-22/h3-13,17-18,23-25,27-28H,14-16H2,1-2H3,(H2,32,39)(H,33,42)(H,34,38)(H,36,41)(H,37,40)/t23-,24?,25-,27-,28+/m0/s1
InChIKey
OYRPMJKSYOCWBJ-RJPKYYGVSA-N
Compound name
N-[(1S)-1-[(2R,3S)-3-[[[(2S)-2-formamido-3-methylbutanoyl]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

588.26965 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.27693 228.8
[M+Na]+ 611.25887 226.8
[M-H]- 587.26237 236.2
[M+NH4]+ 606.30347 222.9
[M+K]+ 627.23281 225.3
[M+H-H2O]+ 571.26691 219.1
[M+HCOO]- 633.26785 244.3
[M+CH3COO]- 647.28350 273.3
[M+Na-2H]- 609.24432 226.7
[M]+ 588.26910 231.6
[M]- 588.27020 231.6
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.