PubChemLite - Chembl1159507 (C35H37NO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)N)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C35H37NO7/c36-35(37)43-34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2,(H2,36,37)/t30-,31-,32+,33-,34-/m1/s1

InChIKey

JABMDDSDEIDBPT-BGSSSCFASA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] carbamate

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]+	584.26428	242.8
[M+Na]+	606.24622	241.7
[M-H]-	582.24972	255.5
[M+NH4]+	601.29082	241.3
[M+K]+	622.22016	239.3
[M+H-H2O]+	566.25426	227.3
[M+HCOO]-	628.25520	258.2
[M+CH3COO]-	642.27085	256.3
[M+Na-2H]-	604.23167	240.4
[M]+	583.25645	244.3
[M]-	583.25755	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.26428

242.8

[M+Na]+

606.24622

241.7

[M-H]-

582.24972

255.5

[M+NH4]+

601.29082

241.3

[M+K]+

622.22016

239.3

[M+H-H2O]+

566.25426

227.3

[M+HCOO]-

628.25520

258.2

[M+CH3COO]-

642.27085

256.3

[M+Na-2H]-

604.23167

240.4

[M]+

583.25645

244.3

[M]-

583.25755

244.3

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

Chembl1159507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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