PubChemLite - (3-fluorophenyl) 2-[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate (C27H23FN2O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@](O1)(CN2C=CN=C2)C3=CC=C(C=C3)C4=CC=CC=C4)CC(=O)OC5=CC(=CC=C5)F

InChI

InChI=1S/C27H23FN2O4/c28-23-7-4-8-24(15-23)33-26(31)16-25-17-32-27(34-25,18-30-14-13-29-19-30)22-11-9-21(10-12-22)20-5-2-1-3-6-20/h1-15,19,25H,16-18H2/t25-,27-/m0/s1

InChIKey

HGZHTJLOKMUNJL-BDYUSTAISA-N

Compound name

(3-fluorophenyl) 2-[(2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate

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]+	459.17146	207.3
[M+Na]+	481.15340	213.3
[M-H]-	457.15690	220.5
[M+NH4]+	476.19800	214.3
[M+K]+	497.12734	210.0
[M+H-H2O]+	441.16144	195.3
[M+HCOO]-	503.16238	224.0
[M+CH3COO]-	517.17803	215.9
[M+Na-2H]-	479.13885	205.2
[M]+	458.16363	208.4
[M]-	458.16473	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17146

207.3

[M+Na]+

481.15340

213.3

[M-H]-

457.15690

220.5

[M+NH4]+

476.19800

214.3

[M+K]+

497.12734

210.0

[M+H-H2O]+

441.16144

195.3

[M+HCOO]-

503.16238

224.0

[M+CH3COO]-

517.17803

215.9

[M+Na-2H]-

479.13885

205.2

[M]+

458.16363

208.4

[M]-

458.16473

208.4

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

(3-fluorophenyl) 2-[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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