PubChemLite - 1,2,5,6-tetra-o-benzyl-d-mannitol (C34H38O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C34H38O6/c35-33(31(39-23-29-17-9-3-10-18-29)25-37-21-27-13-5-1-6-14-27)34(36)32(40-24-30-19-11-4-12-20-30)26-38-22-28-15-7-2-8-16-28/h1-20,31-36H,21-26H2/t31-,32-,33-,34-/m1/s1

InChIKey

KBMAJZXSAFWWNW-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-1,2,5,6-tetrakis(phenylmethoxy)hexane-3,4-diol

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]+	543.27413	233.7
[M+Na]+	565.25607	230.0
[M-H]-	541.25957	240.2
[M+NH4]+	560.30067	234.1
[M+K]+	581.23001	226.3
[M+H-H2O]+	525.26411	220.5
[M+HCOO]-	587.26505	247.0
[M+CH3COO]-	601.28070	243.0
[M+Na-2H]-	563.24152	230.8
[M]+	542.26630	235.4
[M]-	542.26740	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.27413

233.7

[M+Na]+

565.25607

230.0

[M-H]-

541.25957

240.2

[M+NH4]+

560.30067

234.1

[M+K]+

581.23001

226.3

[M+H-H2O]+

525.26411

220.5

[M+HCOO]-

587.26505

247.0

[M+CH3COO]-

601.28070

243.0

[M+Na-2H]-

563.24152

230.8

[M]+

542.26630

235.4

[M]-

542.26740

235.4

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

1,2,5,6-tetra-o-benzyl-d-mannitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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