PubChemLite - Sp-722 (C17H20N2O9S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1

InChIKey

NDDOUBGQRWFVQM-QWHCGFSZSA-N

Compound name

(2S)-2-[[4-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic 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]+	429.09624	191.2
[M+Na]+	451.07818	192.0
[M-H]-	427.08168	191.6
[M+NH4]+	446.12278	197.8
[M+K]+	467.05212	190.8
[M+H-H2O]+	411.08622	184.6
[M+HCOO]-	473.08716	198.7
[M+CH3COO]-	487.10281	218.1
[M+Na-2H]-	449.06363	187.4
[M]+	428.08841	191.7
[M]-	428.08951	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.09624

191.2

[M+Na]+

451.07818

192.0

[M-H]-

427.08168

191.6

[M+NH4]+

446.12278

197.8

[M+K]+

467.05212

190.8

[M+H-H2O]+

411.08622

184.6

[M+HCOO]-

473.08716

198.7

[M+CH3COO]-

487.10281

218.1

[M+Na-2H]-

449.06363

187.4

[M]+

428.08841

191.7

[M]-

428.08951

191.7

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

Sp-722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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