PubChemLite - E-3030 (C22H23ClFNO5)

Structural Information

Molecular Formula

SMILES

CC(C)O[C@@H](CC1=CC(=CC=C1)OC[C@@H](COC2=C(C=C(C=C2)Cl)C#N)F)C(=O)O

InChI

InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27)/t18-,21-/m0/s1

InChIKey

QICKBMIIFBKLBR-RXVVDRJESA-N

Compound name

(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl]-2-propan-2-yloxypropanoic acid

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]+	436.13216	198.0
[M+Na]+	458.11410	205.5
[M-H]-	434.11760	200.4
[M+NH4]+	453.15870	206.3
[M+K]+	474.08804	200.0
[M+H-H2O]+	418.12214	183.5
[M+HCOO]-	480.12308	207.5
[M+CH3COO]-	494.13873	234.4
[M+Na-2H]-	456.09955	194.2
[M]+	435.12433	198.6
[M]-	435.12543	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13216

198.0

[M+Na]+

458.11410

205.5

[M-H]-

434.11760

200.4

[M+NH4]+

453.15870

206.3

[M+K]+

474.08804

200.0

[M+H-H2O]+

418.12214

183.5

[M+HCOO]-

480.12308

207.5

[M+CH3COO]-

494.13873

234.4

[M+Na-2H]-

456.09955

194.2

[M]+

435.12433

198.6

[M]-

435.12543

198.6

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

E-3030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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