PubChemLite - 13096-62-3 (C34H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H34O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-/m1/s1

InChIKey

BUBVLQDEIIUIQG-NXVJRICRSA-N

Compound name

(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one

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]+	539.24281	234.6
[M+Na]+	561.22475	235.6
[M-H]-	537.22825	248.0
[M+NH4]+	556.26935	235.8
[M+K]+	577.19869	231.9
[M+H-H2O]+	521.23279	219.4
[M+HCOO]-	583.23373	250.8
[M+CH3COO]-	597.24938	239.9
[M+Na-2H]-	559.21020	233.4
[M]+	538.23498	236.4
[M]-	538.23608	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.24281

234.6

[M+Na]+

561.22475

235.6

[M-H]-

537.22825

248.0

[M+NH4]+

556.26935

235.8

[M+K]+

577.19869

231.9

[M+H-H2O]+

521.23279

219.4

[M+HCOO]-

583.23373

250.8

[M+CH3COO]-

597.24938

239.9

[M+Na-2H]-

559.21020

233.4

[M]+

538.23498

236.4

[M]-

538.23608

236.4

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

13096-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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