PubChemLite - 38184-10-0 (C40H40O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2/t36-,37-,38+,39-,40+/m1/s1

InChIKey

IKCMSYGNAFDJNX-DTQLOPILSA-N

Compound name

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

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]+	633.26692	255.6
[M+Na]+	655.24886	255.4
[M-H]-	631.25236	270.4
[M+NH4]+	650.29346	253.2
[M+K]+	671.22280	249.9
[M+H-H2O]+	615.25690	239.7
[M+HCOO]-	677.25784	266.3
[M+CH3COO]-	691.27349	258.5
[M+Na-2H]-	653.23431	252.3
[M]+	632.25909	257.4
[M]-	632.26019	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.26692

255.6

[M+Na]+

655.24886

255.4

[M-H]-

631.25236

270.4

[M+NH4]+

650.29346

253.2

[M+K]+

671.22280

249.9

[M+H-H2O]+

615.25690

239.7

[M+HCOO]-

677.25784

266.3

[M+CH3COO]-

691.27349

258.5

[M+Na-2H]-

653.23431

252.3

[M]+

632.25909

257.4

[M]-

632.26019

257.4

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

38184-10-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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