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

5
Patents

396.21616 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 197.5
[M+Na]+ 419.20538 207.9
[M-H]- 395.20888 206.1
[M+NH4]+ 414.24998 208.4
[M+K]+ 435.17932 204.2
[M+H-H2O]+ 379.21342 188.8
[M+HCOO]- 441.21436 214.5
[M+CH3COO]- 455.23001 207.8
[M+Na-2H]- 417.19083 196.9
[M]+ 396.21561 203.4
[M]- 396.21671 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