CID 5279713

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

Structural Information

Molecular Formula
C22H27N5O3
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CC(=O)O)CC4=C(C=CC(=N4)C)O
InChI
InChI=1S/C22H27N5O3/c1-14-4-3-5-18-21(14)25-22(24-16-8-10-26(11-9-16)13-20(29)30)27(18)12-17-19(28)7-6-15(2)23-17/h3-7,16,28H,8-13H2,1-2H3,(H,24,25)(H,29,30)
InChIKey
TWKNEWLDRCJBLF-UHFFFAOYSA-N
Compound name
2-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.2114 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.21868 200.4
[M+Na]+ 432.20062 206.9
[M-H]- 408.20412 203.7
[M+NH4]+ 427.24522 206.6
[M+K]+ 448.17456 200.0
[M+H-H2O]+ 392.20866 189.2
[M+HCOO]- 454.20960 213.2
[M+CH3COO]- 468.22525 207.3
[M+Na-2H]- 430.18607 199.4
[M]+ 409.21085 199.4
[M]- 409.21195 199.4
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

No patent data available for this compound.