CID 3021217

88222-15-5

Structural Information

Molecular Formula
C26H38N2O2S
SMILES
CCCCC(CNC(=O)C1=CN=CC=C1)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C26H38N2O2S/c1-8-9-12-19(17-28-24(30)18-11-10-13-27-16-18)31-20-14-21(25(2,3)4)23(29)22(15-20)26(5,6)7/h10-11,13-16,19,29H,8-9,12,17H2,1-7H3,(H,28,30)
InChIKey
HEQKLTKUUGQFBV-UHFFFAOYSA-N
Compound name
N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2654 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.27268 212.2
[M+Na]+ 465.25462 215.2
[M-H]- 441.25812 215.1
[M+NH4]+ 460.29922 220.1
[M+K]+ 481.22856 209.6
[M+H-H2O]+ 425.26266 203.5
[M+HCOO]- 487.26360 221.1
[M+CH3COO]- 501.27925 233.6
[M+Na-2H]- 463.24007 209.8
[M]+ 442.26485 216.4
[M]- 442.26595 216.4
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.