PubChemLite - 211801-54-6 (C34H36O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)SC2=CC=C(C=C2)C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C34H36O4S/c1-25-18-20-30(21-19-25)39-34-33(37-24-29-16-10-5-11-17-29)32(36-23-28-14-8-4-9-15-28)31(26(2)38-34)35-22-27-12-6-3-7-13-27/h3-21,26,31-34H,22-24H2,1-2H3/t26-,31+,32+,33-,34+/m0/s1

InChIKey

UJHZGRWENHLWRW-DOXSZANXSA-N

Compound name

(2S,3R,4R,5S,6R)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane

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]+	541.24074	233.4
[M+Na]+	563.22268	250.9
[M+NH4]+	558.26728	241.8
[M+K]+	579.19662	237.2
[M-H]-	539.22618	246.3
[M+Na-2H]-	561.20813	245.5
[M]+	540.23291	240.6
[M]-	540.23401	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24074

233.4

[M+Na]+

563.22268

250.9

[M+NH4]+

558.26728

241.8

[M+K]+

579.19662

237.2

[M-H]-

539.22618

246.3

[M+Na-2H]-

561.20813

245.5

[M]+

540.23291

240.6

[M]-

540.23401

240.6

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

211801-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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