PubChemLite - 1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[(4-fluoro-3-methyl-phenyl)methoxy]pyrazole-3-carboxylic acid (C27H30FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)COC2=CC(=NN2CC(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)O)F

InChI

InChI=1S/C27H30FN3O5/c1-18-13-20(11-12-21(18)28)17-36-26-14-23(27(33)34)30-31(26)15-25(32)29-22-9-5-6-10-24(22)35-16-19-7-3-2-4-8-19/h2-4,7-8,11-14,22,24H,5-6,9-10,15-17H2,1H3,(H,29,32)(H,33,34)/t22-,24-/m0/s1

InChIKey

CLMVJSNATXISPV-UPVQGACJSA-N

Compound name

5-[(4-fluoro-3-methylphenyl)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]+	496.22423	217.5
[M+Na]+	518.20617	219.6
[M-H]-	494.20967	224.2
[M+NH4]+	513.25077	221.2
[M+K]+	534.18011	214.6
[M+H-H2O]+	478.21421	204.6
[M+HCOO]-	540.21515	231.4
[M+CH3COO]-	554.23080	240.2
[M+Na-2H]-	516.19162	212.4
[M]+	495.21640	216.0
[M]-	495.21750	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.22423

217.5

[M+Na]+

518.20617

219.6

[M-H]-

494.20967

224.2

[M+NH4]+

513.25077

221.2

[M+K]+

534.18011

214.6

[M+H-H2O]+

478.21421

204.6

[M+HCOO]-

540.21515

231.4

[M+CH3COO]-

554.23080

240.2

[M+Na-2H]-

516.19162

212.4

[M]+

495.21640

216.0

[M]-

495.21750

216.0

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-[(4-fluoro-3-methyl-phenyl)methoxy]pyrazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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