CID 467230

(2s)-2-[[(2s,3r)-3-[(1s)-1-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]methylcarbamoylamino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C34H34N6O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H]2[C@@H](O2)CNC(=O)N[C@@H](C3=CC=CC=C3)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C34H34N6O7/c35-28(41)18-26(39-31(42)24-16-15-21-11-7-8-14-23(21)37-24)32(43)38-25(17-20-9-3-1-4-10-20)30-27(47-30)19-36-34(46)40-29(33(44)45)22-12-5-2-6-13-22/h1-16,25-27,29-30H,17-19H2,(H2,35,41)(H,38,43)(H,39,42)(H,44,45)(H2,36,40,46)/t25-,26?,27-,29-,30+/m0/s1
InChIKey
ALWYKAFAYKSYPT-YHQLLTIHSA-N
Compound name
(2S)-2-[[(2S,3R)-3-[(1S)-1-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]methylcarbamoylamino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2489 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.25618 228.6
[M+Na]+ 661.23812 225.3
[M-H]- 637.24162 237.3
[M+NH4]+ 656.28272 219.5
[M+K]+ 677.21206 224.6
[M+H-H2O]+ 621.24616 218.8
[M+HCOO]- 683.24710 243.2
[M+CH3COO]- 697.26275 277.7
[M+Na-2H]- 659.22357 263.5
[M]+ 638.24835 229.6
[M]- 638.24945 229.6
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.