CID 469354

Asn-phe pyridyl deriv.

Structural Information

Molecular Formula
C31H37N5O5S
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=CC=CC=N3)O
InChI
InChI=1S/C31H37N5O5S/c1-31(2,3)36-28(39)21-13-7-8-15-26(21)42-19-25(37)23(17-20-11-5-4-6-12-20)34-30(41)24(18-27(32)38)35-29(40)22-14-9-10-16-33-22/h4-16,23-25,37H,17-19H2,1-3H3,(H2,32,38)(H,34,41)(H,35,40)(H,36,39)/t23-,24-,25-/m0/s1
InChIKey
LXVKHTKSLYOCJO-SDHOMARFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(pyridine-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.2515 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.25878 237.3
[M+Na]+ 614.24072 232.5
[M-H]- 590.24422 241.1
[M+NH4]+ 609.28532 235.2
[M+K]+ 630.21466 229.9
[M+H-H2O]+ 574.24876 226.3
[M+HCOO]- 636.24970 245.9
[M+CH3COO]- 650.26535 264.5
[M+Na-2H]- 612.22617 234.4
[M]+ 591.25095 236.3
[M]- 591.25205 236.3
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.