PubChemLite - Carbamic acid, n-[4-[[[(2r,4r)-2-(1h-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]thio]phenyl]-, ethyl ester, rel- (C24H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=CC=C(C=C1)SC[C@H]2CO[C@](O2)(CN3C=CN=C3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21-,24+/m1/s1

InChIKey

KLEPCGBEXOCIGS-QPPBQGQZSA-N

Compound name

ethyl N-[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate

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]+	470.17442	209.2
[M+Na]+	492.15636	214.8
[M-H]-	468.15986	221.0
[M+NH4]+	487.20096	217.3
[M+K]+	508.13030	213.3
[M+H-H2O]+	452.16440	200.6
[M+HCOO]-	514.16534	224.1
[M+CH3COO]-	528.18099	217.9
[M+Na-2H]-	490.14181	207.6
[M]+	469.16659	216.4
[M]-	469.16769	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17442

209.2

[M+Na]+

492.15636

214.8

[M-H]-

468.15986

221.0

[M+NH4]+

487.20096

217.3

[M+K]+

508.13030

213.3

[M+H-H2O]+

452.16440

200.6

[M+HCOO]-

514.16534

224.1

[M+CH3COO]-

528.18099

217.9

[M+Na-2H]-

490.14181

207.6

[M]+

469.16659

216.4

[M]-

469.16769

216.4

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

Carbamic acid, n-[4-[[[(2r,4r)-2-(1h-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]thio]phenyl]-, ethyl ester, rel-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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