CID 461002

2-butanol deriv. 10

Structural Information

Molecular Formula
C26H32N2O3
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1CC(C#CC2=CC=CC=C2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C26H32N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14,20,29H,17H2,1-6H3,(H,27,30)(H,28,31)
InChIKey
ZUEHJTIEUBLEPU-UHFFFAOYSA-N
Compound name
N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxybut-3-ynyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

420.2413 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.24858 217.1
[M+Na]+ 443.23052 221.5
[M-H]- 419.23402 219.1
[M+NH4]+ 438.27512 224.4
[M+K]+ 459.20446 216.0
[M+H-H2O]+ 403.23856 203.1
[M+HCOO]- 465.23950 227.2
[M+CH3COO]- 479.25515 233.2
[M+Na-2H]- 441.21597 214.1
[M]+ 420.24075 210.6
[M]- 420.24185 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe