CID 5279676

Schembl4278120

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NCC4COC(O4)(C)C)C)C
InChI
InChI=1S/C22H28N4O3/c1-13-8-14(2)20-18(9-13)26(11-17-19(27)7-6-15(3)24-17)21(25-20)23-10-16-12-28-22(4,5)29-16/h6-9,16,27H,10-12H2,1-5H3,(H,23,25)
InChIKey
KJFJUXGLCJMKHG-UHFFFAOYSA-N
Compound name
2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4,6-dimethylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

396.21616 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 197.5
[M+Na]+ 419.205378 207.9
[M-H]- 395.208884 206.1
[M+NH4]+ 414.249983 208.4
[M+K]+ 435.179318 204.2
[M+H-H2O]+ 379.213420 188.8
[M+HCOO]- 441.214361 214.5
[M+CH3COO]- 455.230011 207.8
[M+Na-2H]- 417.190826 196.9
[M]+ 396.21561142 203.4
[M]- 396.21670858 203.4
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

patents stripe