CID 481479

[4-({4-[(2-octylthioimidazol-4-yl)methyl]imidazolyl}methyl)phenyl]-n-pent-2-ynylcarboxamide

Structural Information

Molecular Formula
C28H37N5OS
SMILES
CCCCCCCCSC1=NC=C(N1)CC2=CN(C=N2)CC3=CC=C(C=C3)C(=O)NCC#CCC
InChI
InChI=1S/C28H37N5OS/c1-3-5-7-8-9-11-17-35-28-30-19-25(32-28)18-26-21-33(22-31-26)20-23-12-14-24(15-13-23)27(34)29-16-10-6-4-2/h12-15,19,21-22H,3-5,7-9,11,16-18,20H2,1-2H3,(H,29,34)(H,30,32)
InChIKey
WBHMGWLGMBMZOP-UHFFFAOYSA-N
Compound name
4-[[4-[(2-octylsulfanyl-1H-imidazol-5-yl)methyl]imidazol-1-yl]methyl]-N-pent-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.27188 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.27916 219.9
[M+Na]+ 514.26110 226.7
[M-H]- 490.26460 219.7
[M+NH4]+ 509.30570 223.9
[M+K]+ 530.23504 217.1
[M+H-H2O]+ 474.26914 202.0
[M+HCOO]- 536.27008 227.2
[M+CH3COO]- 550.28573 239.0
[M+Na-2H]- 512.24655 212.3
[M]+ 491.27133 219.5
[M]- 491.27243 219.5
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.