CID 6338432

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-propyl]-2-[(1-hydroxyquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C35H40N5O7
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=[N+](C4=CC=CC=C4C=C3)O)O
InChI
InChI=1S/C35H39N5O7/c1-35(2,3)39-32(43)24-14-8-10-16-30(24)47-21-29(41)25(19-22-11-5-4-6-12-22)37-33(44)26(20-31(36)42)38-34(45)28-18-17-23-13-7-9-15-27(23)40(28)46/h4-18,25-26,29,41H,19-21H2,1-3H3,(H5-,36,37,38,39,42,43,44,45,46)/p+1/t25-,26-,29-/m0/s1
InChIKey
VNCHSNCGHVHHJB-ZEZDXWPOSA-O
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxyquinolin-1-ium-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.2928 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.30008 247.2
[M+Na]+ 665.28202 241.6
[M-H]- 641.28552 251.3
[M+NH4]+ 660.32662 242.3
[M+K]+ 681.25596 236.1
[M+H-H2O]+ 625.29006 238.1
[M+HCOO]- 687.29100 257.1
[M+CH3COO]- 701.30665 267.6
[M+Na-2H]- 663.26747 248.0
[M]+ 642.29225 244.3
[M]- 642.29335 244.3
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.