CID 11996845

Tak-100

Structural Information

Molecular Formula
C22H30N2O2
SMILES
CCC1=C(C(=C(C(=N1)CC(C)(C)C)CN)C2=CC=C(C=C2)C)CC(=O)O
InChI
InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
InChIKey
HQVOROHHYWZJLD-UHFFFAOYSA-N
Compound name
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

354.23074 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.23802 191.4
[M+Na]+ 377.21996 203.7
[M+NH4]+ 372.26456 197.1
[M+K]+ 393.19390 197.2
[M-H]- 353.22346 194.2
[M+Na-2H]- 375.20541 196.6
[M]+ 354.23019 194.0
[M]- 354.23129 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe