(4-chlorophenyl) 2-[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate (C27H23ClN2O4)

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=C(C=C5)Cl

InChI

InChI=1S/C27H23ClN2O4/c28-23-10-12-24(13-11-23)33-26(31)16-25-17-32-27(34-25,18-30-15-14-29-19-30)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-15,19,25H,16-18H2/t25-,27-/m0/s1

InChIKey

NWKSYLJXZYATDQ-BDYUSTAISA-N

Compound name

(4-chlorophenyl) 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]+	475.141916	212.8
[M+Na]+	497.123858	219.4
[M-H]-	473.127364	227.0
[M+NH4]+	492.168463	220.1
[M+K]+	513.097798	215.3
[M+H-H2O]+	457.131900	201.5
[M+HCOO]-	519.132841	225.8
[M+CH3COO]-	533.148491	221.4
[M+Na-2H]-	495.109306	210.6
[M]+	474.13409142	217.2
[M]-	474.13518858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.141916

212.8

[M+Na]+

497.123858

219.4

[M-H]-

473.127364

227.0

[M+NH4]+

492.168463

220.1

[M+K]+

513.097798

215.3

[M+H-H2O]+

457.131900

201.5

[M+HCOO]-

519.132841

225.8

[M+CH3COO]-

533.148491

221.4

[M+Na-2H]-

495.109306

210.6

[M]+

474.13409142

217.2

[M]-

474.13518858

217.2

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

(4-chlorophenyl) 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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