CID 5279703

1,2-propanediol, 3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methyl-1h-benzimidazol-2-yl]amino]-1-piperidinyl]-

Structural Information

Molecular Formula
C23H31N5O3
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CC(CO)O)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C23H31N5O3/c1-15-4-3-5-20-22(15)26-23(28(20)13-19-21(31)7-6-16(2)24-19)25-17-8-10-27(11-9-17)12-18(30)14-29/h3-7,17-18,29-31H,8-14H2,1-2H3,(H,25,26)
InChIKey
TVNMGINONPTVNO-UHFFFAOYSA-N
Compound name
3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.24268 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.24996 204.8
[M+Na]+ 448.23190 210.1
[M-H]- 424.23540 206.6
[M+NH4]+ 443.27650 209.7
[M+K]+ 464.20584 203.0
[M+H-H2O]+ 408.23994 193.7
[M+HCOO]- 470.24088 215.6
[M+CH3COO]- 484.25653 210.6
[M+Na-2H]- 446.21735 203.1
[M]+ 425.24213 203.1
[M]- 425.24323 203.1
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.