CID 460978

Chembl368352

Structural Information

Molecular Formula
C35H39N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O6/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)46-21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
ROZCHGABHNQZLU-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

625.29004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.29732 243.7
[M+Na]+ 648.27926 238.8
[M-H]- 624.28276 248.6
[M+NH4]+ 643.32386 240.4
[M+K]+ 664.25320 238.3
[M+H-H2O]+ 608.28730 231.9
[M+HCOO]- 670.28824 255.5
[M+CH3COO]- 684.30389 274.4
[M+Na-2H]- 646.26471 242.4
[M]+ 625.28949 242.3
[M]- 625.29059 242.3
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.