CID 118366267

1809064-23-0

Structural Information

Molecular Formula
C26H28N4O5
SMILES
CCOC1=CC=CC=C1O[C@@H]2CCCN(C2)C3=NC=C(C=N3)C(=O)NCC4=CC(=CC=C4)C(=O)O
InChI
InChI=1S/C26H28N4O5/c1-2-34-22-10-3-4-11-23(22)35-21-9-6-12-30(17-21)26-28-15-20(16-29-26)24(31)27-14-18-7-5-8-19(13-18)25(32)33/h3-5,7-8,10-11,13,15-16,21H,2,6,9,12,14,17H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKey
IDVOZBCJUVAIMF-OAQYLSRUSA-N
Compound name
3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

476.20596 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.21324 213.4
[M+Na]+ 499.19518 215.0
[M-H]- 475.19868 219.3
[M+NH4]+ 494.23978 214.1
[M+K]+ 515.16912 210.0
[M+H-H2O]+ 459.20322 199.3
[M+HCOO]- 521.20416 226.2
[M+CH3COO]- 535.21981 236.6
[M+Na-2H]- 497.18063 213.0
[M]+ 476.20541 211.4
[M]- 476.20651 211.4
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.