CID 511012

Chembl242458

Structural Information

Molecular Formula
C21H28N6O
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC=CC=C3N=C2NC4CCN(CC4)CCN
InChI
InChI=1S/C21H28N6O/c1-15-6-7-20(28)18(23-15)14-27-19-5-3-2-4-17(19)25-21(27)24-16-8-11-26(12-9-16)13-10-22/h2-7,16,28H,8-14,22H2,1H3,(H,24,25)
InChIKey
QISSQPBSNLZVBR-UHFFFAOYSA-N
Compound name
2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

380.23245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23973 192.7
[M+Na]+ 403.22167 199.0
[M-H]- 379.22517 196.4
[M+NH4]+ 398.26627 200.3
[M+K]+ 419.19561 191.2
[M+H-H2O]+ 363.22971 180.8
[M+HCOO]- 425.23065 208.3
[M+CH3COO]- 439.24630 200.0
[M+Na-2H]- 401.20712 194.1
[M]+ 380.23190 189.7
[M]- 380.23300 189.7
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