CID 503096

(2s)-n-[(1s)-1-[(1s)-2-[2-(tert-butylcarbamoyl)phenoxy]-1-hydroxy-ethyl]butyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C31H39N5O6
SMILES
CCC[C@@H]([C@@H](COC1=CC=CC=C1C(=O)NC(C)(C)C)O)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C31H39N5O6/c1-5-10-22(25(37)18-42-26-14-9-7-12-20(26)28(39)36-31(2,3)4)34-30(41)24(17-27(32)38)35-29(40)23-16-15-19-11-6-8-13-21(19)33-23/h6-9,11-16,22,24-25,37H,5,10,17-18H2,1-4H3,(H2,32,38)(H,34,41)(H,35,40)(H,36,39)/t22-,24-,25+/m0/s1
InChIKey
JKXNFCGNXVXTIA-ZKMPZPQNSA-N
Compound name
(2S)-N-[(2S,3S)-1-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxyhexan-3-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.29004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.29732 236.5
[M+Na]+ 600.27926 232.8
[M-H]- 576.28276 238.7
[M+NH4]+ 595.32386 236.0
[M+K]+ 616.25320 232.6
[M+H-H2O]+ 560.28730 226.0
[M+HCOO]- 622.28824 248.7
[M+CH3COO]- 636.30389 267.0
[M+Na-2H]- 598.26471 233.8
[M]+ 577.28949 236.4
[M]- 577.29059 236.4
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.