CID 5279720

3-pyridinol, 2-[[2-[[1-[3-(aminooxy)-3-oxopropyl]-4-piperidinyl]amino]-4-methyl-1h-benzimidazol-1-yl]methyl]-6-methyl-

Structural Information

Molecular Formula
C23H30N6O3
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCC(=O)ON)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C23H30N6O3/c1-15-4-3-5-19-22(15)27-23(29(19)14-18-20(30)7-6-16(2)25-18)26-17-8-11-28(12-9-17)13-10-21(31)32-24/h3-7,17,30H,8-14,24H2,1-2H3,(H,26,27)
InChIKey
KJKXWNARAGVIIP-UHFFFAOYSA-N
Compound name
amino 3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.23795 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.24523 207.2
[M+Na]+ 461.22717 212.8
[M-H]- 437.23067 211.2
[M+NH4]+ 456.27177 212.3
[M+K]+ 477.20111 206.3
[M+H-H2O]+ 421.23521 195.3
[M+HCOO]- 483.23615 221.5
[M+CH3COO]- 497.25180 213.5
[M+Na-2H]- 459.21262 206.1
[M]+ 438.23740 206.6
[M]- 438.23850 206.6
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.