CID 6481587

Schembl1495304

Structural Information

Molecular Formula
C24H33N5O2
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NC4CCN(CC4)CCCO)C)C
InChI
InChI=1S/C24H33N5O2/c1-16-13-17(2)23-21(14-16)29(15-20-22(31)6-5-18(3)25-20)24(27-23)26-19-7-10-28(11-8-19)9-4-12-30/h5-6,13-14,19,30-31H,4,7-12,15H2,1-3H3,(H,26,27)
InChIKey
JOCOWKIOQJWBEE-UHFFFAOYSA-N
Compound name
2-[[2-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-4,6-dimethylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

423.26343 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.27071 208.8
[M+Na]+ 446.25265 215.6
[M-H]- 422.25615 211.9
[M+NH4]+ 441.29725 214.9
[M+K]+ 462.22659 207.5
[M+H-H2O]+ 406.26069 197.2
[M+HCOO]- 468.26163 221.4
[M+CH3COO]- 482.27728 215.2
[M+Na-2H]- 444.23810 206.7
[M]+ 423.26288 208.6
[M]- 423.26398 208.6
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.