PubChemLite - [(2r,4r)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (C21H22N2O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)OC[C@H]1CO[C@](O1)(CN2C=CN=C2)C3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H22N2O5S/c1-29(24,25)27-14-20-13-26-21(28-20,15-23-12-11-22-16-23)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,16,20H,13-15H2,1H3/t20-,21+/m1/s1

InChIKey

ARCBCBCTOQJJRR-RTWAWAEBSA-N

Compound name

[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

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]+	415.13222	194.2
[M+Na]+	437.11416	202.2
[M-H]-	413.11766	206.5
[M+NH4]+	432.15876	204.8
[M+K]+	453.08810	200.9
[M+H-H2O]+	397.12220	186.8
[M+HCOO]-	459.12314	208.9
[M+CH3COO]-	473.13879	204.7
[M+Na-2H]-	435.09961	195.6
[M]+	414.12439	200.2
[M]-	414.12549	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13222

194.2

[M+Na]+

437.11416

202.2

[M-H]-

413.11766

206.5

[M+NH4]+

432.15876

204.8

[M+K]+

453.08810

200.9

[M+H-H2O]+

397.12220

186.8

[M+HCOO]-

459.12314

208.9

[M+CH3COO]-

473.13879

204.7

[M+Na-2H]-

435.09961

195.6

[M]+

414.12439

200.2

[M]-

414.12549

200.2

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

[(2r,4r)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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