CID 475005

N-[3-(tert-butylcarbamoyl)-4-[3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]sulfanyl-phenyl]pyridine-4-carboxamide

Structural Information

Molecular Formula
C31H38N4O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1CC(CSC2=C(C=C(C=C2)NC(=O)C3=CC=NC=C3)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C31H38N4O4S/c1-30(2,3)34-28(38)24-10-8-7-9-21(24)17-23(36)19-40-26-12-11-22(18-25(26)29(39)35-31(4,5)6)33-27(37)20-13-15-32-16-14-20/h7-16,18,23,36H,17,19H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)
InChIKey
SBYWXUWRRNVARB-UHFFFAOYSA-N
Compound name
N-[3-(tert-butylcarbamoyl)-4-[3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxypropyl]sulfanylphenyl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.26135 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.26863 236.2
[M+Na]+ 585.25057 235.5
[M-H]- 561.25407 241.5
[M+NH4]+ 580.29517 237.1
[M+K]+ 601.22451 231.1
[M+H-H2O]+ 545.25861 225.6
[M+HCOO]- 607.25955 245.4
[M+CH3COO]- 621.27520 257.9
[M+Na-2H]- 583.23602 235.2
[M]+ 562.26080 237.9
[M]- 562.26190 237.9
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.