PubChemLite - 1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[(3-methoxyphenyl)methoxy]pyrazole-3-carboxylic acid (C27H31N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)COC2=CC(=NN2CC(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H31N3O6/c1-34-21-11-7-10-20(14-21)18-36-26-15-23(27(32)33)29-30(26)16-25(31)28-22-12-5-6-13-24(22)35-17-19-8-3-2-4-9-19/h2-4,7-11,14-15,22,24H,5-6,12-13,16-18H2,1H3,(H,28,31)(H,32,33)/t22-,24-/m0/s1

InChIKey

IZAIEAJSRAKIHD-UPVQGACJSA-N

Compound name

5-[(3-methoxyphenyl)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]+	494.22856	215.5
[M+Na]+	516.21050	216.2
[M-H]-	492.21400	223.1
[M+NH4]+	511.25510	218.8
[M+K]+	532.18444	212.6
[M+H-H2O]+	476.21854	203.1
[M+HCOO]-	538.21948	230.5
[M+CH3COO]-	552.23513	238.5
[M+Na-2H]-	514.19595	212.0
[M]+	493.22073	215.8
[M]-	493.22183	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.22856

215.5

[M+Na]+

516.21050

216.2

[M-H]-

492.21400

223.1

[M+NH4]+

511.25510

218.8

[M+K]+

532.18444

212.6

[M+H-H2O]+

476.21854

203.1

[M+HCOO]-

538.21948

230.5

[M+CH3COO]-

552.23513

238.5

[M+Na-2H]-

514.19595

212.0

[M]+

493.22073

215.8

[M]-

493.22183

215.8

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-[(3-methoxyphenyl)methoxy]pyrazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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