PubChemLite - Cl-316243 free diacid (C20H20ClNO7)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)O)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

InChI

InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/t11-,15+/m1/s1

InChIKey

JEDJMKTVUPSHFW-ABAIWWIYSA-N

Compound name

5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic 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]+	422.10011	194.9
[M+Na]+	444.08205	199.9
[M-H]-	420.08555	200.0
[M+NH4]+	439.12665	205.0
[M+K]+	460.05599	198.5
[M+H-H2O]+	404.09009	189.9
[M+HCOO]-	466.09103	204.2
[M+CH3COO]-	480.10668	220.8
[M+Na-2H]-	442.06750	195.1
[M]+	421.09228	199.8
[M]-	421.09338	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.10011

194.9

[M+Na]+

444.08205

199.9

[M-H]-

420.08555

200.0

[M+NH4]+

439.12665

205.0

[M+K]+

460.05599

198.5

[M+H-H2O]+

404.09009

189.9

[M+HCOO]-

466.09103

204.2

[M+CH3COO]-

480.10668

220.8

[M+Na-2H]-

442.06750

195.1

[M]+

421.09228

199.8

[M]-

421.09338

199.8

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

Cl-316243 free diacid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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