PubChemLite - 1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[(2-ethoxyphenyl)methoxy]pyrazole-3-carboxylic acid (C28H33N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1COC2=CC(=NN2CC(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C28H33N3O6/c1-2-35-24-14-8-6-12-21(24)19-37-27-16-23(28(33)34)30-31(27)17-26(32)29-22-13-7-9-15-25(22)36-18-20-10-4-3-5-11-20/h3-6,8,10-12,14,16,22,25H,2,7,9,13,15,17-19H2,1H3,(H,29,32)(H,33,34)/t22-,25-/m0/s1

InChIKey

AGGOIRDRBXIHQI-DHLKQENFSA-N

Compound name

5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic 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]+	508.24422	219.6
[M+Na]+	530.22616	219.9
[M-H]-	506.22966	227.0
[M+NH4]+	525.27076	222.3
[M+K]+	546.20010	216.0
[M+H-H2O]+	490.23420	207.0
[M+HCOO]-	552.23514	234.3
[M+CH3COO]-	566.25079	241.3
[M+Na-2H]-	528.21161	215.6
[M]+	507.23639	220.2
[M]-	507.23749	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.24422

219.6

[M+Na]+

530.22616

219.9

[M-H]-

506.22966

227.0

[M+NH4]+

525.27076

222.3

[M+K]+

546.20010

216.0

[M+H-H2O]+

490.23420

207.0

[M+HCOO]-

552.23514

234.3

[M+CH3COO]-

566.25079

241.3

[M+Na-2H]-

528.21161

215.6

[M]+

507.23639

220.2

[M]-

507.23749

220.2

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

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[(2-ethoxyphenyl)methoxy]pyrazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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