PubChemLite - (r)-3-((2-(3-(2-ethoxyphenoxy)piperidin-1-yl)pyrimidine-5-carboxamido)methyl)benzoic acid (C26H28N4O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

(r)-3-((2-(3-(2-ethoxyphenoxy)piperidin-1-yl)pyrimidine-5-carboxamido)methyl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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