CID 475021

2-[4-[2-[1h-benzimidazol-2-ylmethyl(tert-butyl)carbamoyl]phenyl]-3-hydroxy-butyl]-n-tert-butyl-naphthalene-1-carboxamide

Structural Information

Molecular Formula
C38H44N4O3
SMILES
CC(C)(C)NC(=O)C1=C(C=CC2=CC=CC=C21)CCC(CC3=CC=CC=C3C(=O)N(CC4=NC5=CC=CC=C5N4)C(C)(C)C)O
InChI
InChI=1S/C38H44N4O3/c1-37(2,3)41-35(44)34-26(20-19-25-13-7-9-15-29(25)34)21-22-28(43)23-27-14-8-10-16-30(27)36(45)42(38(4,5)6)24-33-39-31-17-11-12-18-32(31)40-33/h7-20,28,43H,21-24H2,1-6H3,(H,39,40)(H,41,44)
InChIKey
CSCKAKCUTHUAKJ-UHFFFAOYSA-N
Compound name
2-[4-[2-[1H-benzimidazol-2-ylmethyl(tert-butyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butylnaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3414 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34868 251.6
[M+Na]+ 627.33062 252.0
[M-H]- 603.33412 258.1
[M+NH4]+ 622.37522 252.8
[M+K]+ 643.30456 246.6
[M+H-H2O]+ 587.33866 240.4
[M+HCOO]- 649.33960 261.5
[M+CH3COO]- 663.35525 267.0
[M+Na-2H]- 625.31607 251.0
[M]+ 604.34085 253.8
[M]- 604.34195 253.8
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.