CID 503098

(2s)-n-[(1s,2r)-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C35H39N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O6S/c1-35(2,3)40-32(44)24-9-5-7-11-30(24)47-20-29(42)27(18-21-12-15-23(41)16-13-21)38-34(46)28(19-31(36)43)39-33(45)26-17-14-22-8-4-6-10-25(22)37-26/h4-17,27-29,41-42H,18-20H2,1-3H3,(H2,36,43)(H,38,46)(H,39,45)(H,40,44)/t27-,28-,29-/m0/s1
InChIKey
JYMQSFUVEDNXMT-AWCRTANDSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.2621 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.26938 247.4
[M+Na]+ 680.25132 242.3
[M-H]- 656.25482 250.5
[M+NH4]+ 675.29592 242.9
[M+K]+ 696.22526 240.5
[M+H-H2O]+ 640.25936 236.9
[M+HCOO]- 702.26030 252.9
[M+CH3COO]- 716.27595 276.9
[M+Na-2H]- 678.23677 246.1
[M]+ 657.26155 247.1
[M]- 657.26265 247.1
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.