CID 471194

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-n'-benzyloxy-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C42H45N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NOCC3=CC=CC=C3)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C42H45N5O6/c1-42(2,3)46-39(50)32-20-12-10-19-31(32)25-37(48)35(24-28-14-6-4-7-15-28)44-41(52)36(26-38(49)47-53-27-29-16-8-5-9-17-29)45-40(51)34-23-22-30-18-11-13-21-33(30)43-34/h4-23,35-37,48H,24-27H2,1-3H3,(H,44,52)(H,45,51)(H,46,50)(H,47,49)/t35-,36-,37+/m0/s1
InChIKey
DBQVVOMINHZTJP-AGSXMJPOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-N'-phenylmethoxy-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.337 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.34428 260.4
[M+Na]+ 738.32622 253.0
[M-H]- 714.32972 267.4
[M+NH4]+ 733.37082 252.8
[M+K]+ 754.30016 252.0
[M+H-H2O]+ 698.33426 246.7
[M+HCOO]- 760.33520 271.1
[M+CH3COO]- 774.35085 288.7
[M+Na-2H]- 736.31167 260.1
[M]+ 715.33645 259.0
[M]- 715.33755 259.0
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.