CID 503090

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-2-[(5-hydroxypyridine-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C31H37N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC=C(C=C3)O)O
InChI
InChI=1S/C31H37N5O6S/c1-31(2,3)36-28(40)21-11-7-8-12-26(21)43-18-25(38)23(15-19-9-5-4-6-10-19)34-30(42)24(16-27(32)39)35-29(41)22-14-13-20(37)17-33-22/h4-14,17,23-25,37-38H,15-16,18H2,1-3H3,(H2,32,39)(H,34,42)(H,35,41)(H,36,40)/t23-,24-,25-/m0/s1
InChIKey
KWBCHKJPODODLF-SDHOMARFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(5-hydroxypyridine-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.24646 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.25374 239.1
[M+Na]+ 630.23568 234.2
[M-H]- 606.23918 241.8
[M+NH4]+ 625.28028 235.8
[M+K]+ 646.20962 232.2
[M+H-H2O]+ 590.24372 228.4
[M+HCOO]- 652.24466 246.4
[M+CH3COO]- 666.26031 266.4
[M+Na-2H]- 628.22113 235.7
[M]+ 607.24591 238.0
[M]- 607.24701 238.0
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.