PubChemLite - (2r)-n~4~-hydroxy-2-(3-hydroxybenzyl)-n~1~-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]butanediamide (C20H22N2O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC(=CC=C3)O)CC(=O)NO)O

InChI

InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1

InChIKey

VXDKQRWTOJFQKH-BJZITVGISA-N

Compound name

(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

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]+	371.16014	184.4
[M+Na]+	393.14208	187.1
[M-H]-	369.14558	187.6
[M+NH4]+	388.18668	196.1
[M+K]+	409.11602	183.4
[M+H-H2O]+	353.15012	177.1
[M+HCOO]-	415.15106	201.6
[M+CH3COO]-	429.16671	215.5
[M+Na-2H]-	391.12753	183.7
[M]+	370.15231	181.8
[M]-	370.15341	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.16014

184.4

[M+Na]+

393.14208

187.1

[M-H]-

369.14558

187.6

[M+NH4]+

388.18668

196.1

[M+K]+

409.11602

183.4

[M+H-H2O]+

353.15012

177.1

[M+HCOO]-

415.15106

201.6

[M+CH3COO]-

429.16671

215.5

[M+Na-2H]-

391.12753

183.7

[M]+

370.15231

181.8

[M]-

370.15341

181.8

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

(2r)-n~4~-hydroxy-2-(3-hydroxybenzyl)-n~1~-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]butanediamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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