CID 475007

N-(tert-butyl)[2-(3-{1-[n-(tert-butyl)carbamoyl](2-naphthylthio)}-2-hydroxypropyl)phenyl]carboxamide

Structural Information

Molecular Formula
C29H36N2O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1CC(CSC2=C(C3=CC=CC=C3C=C2)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C29H36N2O3S/c1-28(2,3)30-26(33)23-14-10-8-12-20(23)17-21(32)18-35-24-16-15-19-11-7-9-13-22(19)25(24)27(34)31-29(4,5)6/h7-16,21,32H,17-18H2,1-6H3,(H,30,33)(H,31,34)
InChIKey
DVXWJBCTWKHMLY-UHFFFAOYSA-N
Compound name
N-tert-butyl-2-[3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxypropyl]sulfanylnaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.24466 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25194 221.6
[M+Na]+ 515.23388 223.1
[M-H]- 491.23738 226.0
[M+NH4]+ 510.27848 228.7
[M+K]+ 531.20782 218.1
[M+H-H2O]+ 475.24192 213.0
[M+HCOO]- 537.24286 230.6
[M+CH3COO]- 551.25851 244.3
[M+Na-2H]- 513.21933 221.5
[M]+ 492.24411 224.4
[M]- 492.24521 224.4
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.