CID 503053

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

Structural Information

Molecular Formula
C35H39N5O5S
SMILES
CCCCNC(=O)C1=CC=CC=C1SC[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/C35H39N5O5S/c1-2-3-19-37-33(43)25-14-8-10-16-31(25)46-22-30(41)28(20-23-11-5-4-6-12-23)39-35(45)29(21-32(36)42)40-34(44)27-18-17-24-13-7-9-15-26(24)38-27/h4-18,28-30,41H,2-3,19-22H2,1H3,(H2,36,42)(H,37,43)(H,39,45)(H,40,44)/t28-,29-,30-/m0/s1
InChIKey
AQMZRKHNKSFDLX-DTXPUJKBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2672 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27448 246.1
[M+Na]+ 664.25642 240.9
[M-H]- 640.25992 249.9
[M+NH4]+ 659.30102 242.6
[M+K]+ 680.23036 237.2
[M+H-H2O]+ 624.26446 234.4
[M+HCOO]- 686.26540 254.3
[M+CH3COO]- 700.28105 275.1
[M+Na-2H]- 662.24187 243.7
[M]+ 641.26665 246.2
[M]- 641.26775 246.2
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.