CID 6338434

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

Structural Information

Molecular Formula
C31H38N5O6S
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=C[N+](=CC=C3)O)O
InChI
InChI=1S/C31H37N5O6S/c1-31(2,3)35-29(40)22-13-7-8-14-26(22)43-19-25(37)23(16-20-10-5-4-6-11-20)33-30(41)24(17-27(32)38)34-28(39)21-12-9-15-36(42)18-21/h4-15,18,23-25,37H,16-17,19H2,1-3H3,(H5-,32,33,34,35,38,39,40,41,42)/p+1/t23-,24-,25-/m0/s1
InChIKey
ODZRKLGYOAKIDJ-SDHOMARFSA-O
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-[(1-hydroxypyridin-1-ium-3-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.2543 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.26158 238.0
[M+Na]+ 631.24352 232.5
[M-H]- 607.24702 240.9
[M+NH4]+ 626.28812 234.3
[M+K]+ 647.21746 224.7
[M+H-H2O]+ 591.25156 229.7
[M+HCOO]- 653.25250 244.9
[M+CH3COO]- 667.26815 257.6
[M+Na-2H]- 629.22897 237.5
[M]+ 608.25375 235.2
[M]- 608.25485 235.2
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.