PubChemLite - Chebi:143012 (C20H20N2O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O

InChI

InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1

InChIKey

KLXJDVFEFZPIMN-RYUDHWBXSA-N

Compound name

(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoic 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]+	465.11400	198.1
[M+Na]+	487.09594	198.1
[M-H]-	463.09944	196.6
[M+NH4]+	482.14054	200.2
[M+K]+	503.06988	199.3
[M+H-H2O]+	447.10398	189.3
[M+HCOO]-	509.10492	210.0
[M+CH3COO]-	523.12057	229.6
[M+Na-2H]-	485.08139	193.0
[M]+	464.10617	197.3
[M]-	464.10727	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11400

198.1

[M+Na]+

487.09594

198.1

[M-H]-

463.09944

196.6

[M+NH4]+

482.14054

200.2

[M+K]+

503.06988

199.3

[M+H-H2O]+

447.10398

189.3

[M+HCOO]-

509.10492

210.0

[M+CH3COO]-

523.12057

229.6

[M+Na-2H]-

485.08139

193.0

[M]+

464.10617

197.3

[M]-

464.10727

197.3

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

Chebi:143012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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