PubChemLite - Phenyl 2-[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]acetate (C27H24N2O4)

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

InChI

InChI=1S/C27H24N2O4/c30-26(32-24-9-5-2-6-10-24)17-25-18-31-27(33-25,19-29-16-15-28-20-29)23-13-11-22(12-14-23)21-7-3-1-4-8-21/h1-16,20,25H,17-19H2/t25-,27-/m0/s1

InChIKey

ZBPKYNOYYMRIMQ-BDYUSTAISA-N

Compound name

phenyl 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]+	441.18088	203.6
[M+Na]+	463.16282	208.6
[M-H]-	439.16632	217.7
[M+NH4]+	458.20742	211.1
[M+K]+	479.13676	205.9
[M+H-H2O]+	423.17086	192.3
[M+HCOO]-	485.17180	221.3
[M+CH3COO]-	499.18745	212.4
[M+Na-2H]-	461.14827	202.8
[M]+	440.17305	205.1
[M]-	440.17415	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18088

203.6

[M+Na]+

463.16282

208.6

[M-H]-

439.16632

217.7

[M+NH4]+

458.20742

211.1

[M+K]+

479.13676

205.9

[M+H-H2O]+

423.17086

192.3

[M+HCOO]-

485.17180

221.3

[M+CH3COO]-

499.18745

212.4

[M+Na-2H]-

461.14827

202.8

[M]+

440.17305

205.1

[M]-

440.17415

205.1

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

Phenyl 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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