CID 481825

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[2-hydroxy-4-phenyl-3-[(2-quinolinylcarbonyl)-amino]butyl]amino]-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethyethyl ester

Structural Information

Molecular Formula
C35H42N4O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=NC4=CC=CC=C4C=C3)O)O
InChI
InChI=1S/C35H42N4O5/c1-35(2,3)44-34(43)39-30(21-25-14-8-5-9-15-25)32(41)23-36-22-31(40)29(20-24-12-6-4-7-13-24)38-33(42)28-19-18-26-16-10-11-17-27(26)37-28/h4-19,29-32,36,40-41H,20-23H2,1-3H3,(H,38,42)(H,39,43)/t29-,30-,31+,32+/m0/s1
InChIKey
QPFGMKUDWDCGQH-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-(quinoline-2-carbonylamino)butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3155 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.32278 240.2
[M+Na]+ 621.30472 235.0
[M-H]- 597.30822 243.8
[M+NH4]+ 616.34932 237.9
[M+K]+ 637.27866 232.6
[M+H-H2O]+ 581.31276 228.4
[M+HCOO]- 643.31370 250.6
[M+CH3COO]- 657.32935 264.0
[M+Na-2H]- 619.29017 239.8
[M]+ 598.31495 238.7
[M]- 598.31605 238.7
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.