PubChemLite - Chembl124214 (C24H32N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)NCCO)OCC2=CC=CC=C2)O)O)C(=O)NCCO

InChI

InChI=1S/C24H32N2O8/c27-13-11-25-23(31)21(33-15-17-7-3-1-4-8-17)19(29)20(30)22(24(32)26-12-14-28)34-16-18-9-5-2-6-10-18/h1-10,19-22,27-30H,11-16H2,(H,25,31)(H,26,32)/t19-,20-,21-,22-/m1/s1

InChIKey

HGRUWWMWWWJCRQ-GXRSIYKFSA-N

Compound name

(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis(2-hydroxyethyl)-2,5-bis(phenylmethoxy)hexanediamide

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]+	477.22313	210.5
[M+Na]+	499.20507	206.5
[M-H]-	475.20857	209.4
[M+NH4]+	494.24967	212.8
[M+K]+	515.17901	206.0
[M+H-H2O]+	459.21311	200.5
[M+HCOO]-	521.21405	223.3
[M+CH3COO]-	535.22970	232.7
[M+Na-2H]-	497.19052	206.4
[M]+	476.21530	210.1
[M]-	476.21640	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22313

210.5

[M+Na]+

499.20507

206.5

[M-H]-

475.20857

209.4

[M+NH4]+

494.24967

212.8

[M+K]+

515.17901

206.0

[M+H-H2O]+

459.21311

200.5

[M+HCOO]-

521.21405

223.3

[M+CH3COO]-

535.22970

232.7

[M+Na-2H]-

497.19052

206.4

[M]+

476.21530

210.1

[M]-

476.21640

210.1

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

Chembl124214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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