PubChemLite - Chembl262464 (C34H36N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2=C(C(=CC=C2)O)C)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C34H36N2O8/c1-21-25(15-9-17-27(21)37)35-33(41)31(43-19-23-11-5-3-6-12-23)29(39)30(40)32(44-20-24-13-7-4-8-14-24)34(42)36-26-16-10-18-28(38)22(26)2/h3-18,29-32,37-40H,19-20H2,1-2H3,(H,35,41)(H,36,42)/t29-,30-,31-,32-/m1/s1

InChIKey

YIZGIZUPUROQJN-SEVDZJIVSA-N

Compound name

(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis(3-hydroxy-2-methylphenyl)-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]+	601.25448	239.6
[M+Na]+	623.23642	235.9
[M-H]-	599.23992	245.2
[M+NH4]+	618.28102	236.4
[M+K]+	639.21036	235.1
[M+H-H2O]+	583.24446	227.5
[M+HCOO]-	645.24540	250.9
[M+CH3COO]-	659.26105	259.8
[M+Na-2H]-	621.22187	233.7
[M]+	600.24665	238.9
[M]-	600.24775	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.25448

239.6

[M+Na]+

623.23642

235.9

[M-H]-

599.23992

245.2

[M+NH4]+

618.28102

236.4

[M+K]+

639.21036

235.1

[M+H-H2O]+

583.24446

227.5

[M+HCOO]-

645.24540

250.9

[M+CH3COO]-

659.26105

259.8

[M+Na-2H]-

621.22187

233.7

[M]+

600.24665

238.9

[M]-

600.24775

238.9

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

Chembl262464

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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