CID 5279706

Schembl12831835

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

438.23795 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.24523 206.3
[M+Na]+ 461.22717 211.1
[M-H]- 437.23067 209.2
[M+NH4]+ 456.27177 210.7
[M+K]+ 477.20111 204.7
[M+H-H2O]+ 421.23521 195.2
[M+HCOO]- 483.23615 218.3
[M+CH3COO]- 497.25180 212.0
[M+Na-2H]- 459.21262 204.1
[M]+ 438.23740 203.7
[M]- 438.23850 203.7
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.