PubChemLite - Myo-inositol, 1,2,4,5,6-pentakis-o-(phenylmethyl)- (C41H42O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CO[C@@H]2[C@H](C([C@H]([C@H](C2O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C41H42O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,36-42H,26-30H2/t36?,37-,38-,39-,40+,41?/m0/s1

InChIKey

PLKAJAVHVAUNLR-SSQMOOACSA-N

Compound name

(2S,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol

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]+	631.30544	257.0
[M+Na]+	653.28738	255.2
[M-H]-	629.29088	270.0
[M+NH4]+	648.33198	254.1
[M+K]+	669.26132	249.5
[M+H-H2O]+	613.29542	239.5
[M+HCOO]-	675.29636	270.2
[M+CH3COO]-	689.31201	259.0
[M+Na-2H]-	651.27283	252.8
[M]+	630.29761	256.1
[M]-	630.29871	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.30544

257.0

[M+Na]+

653.28738

255.2

[M-H]-

629.29088

270.0

[M+NH4]+

648.33198

254.1

[M+K]+

669.26132

249.5

[M+H-H2O]+

613.29542

239.5

[M+HCOO]-

675.29636

270.2

[M+CH3COO]-

689.31201

259.0

[M+Na-2H]-

651.27283

252.8

[M]+

630.29761

256.1

[M]-

630.29871

256.1

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

Myo-inositol, 1,2,4,5,6-pentakis-o-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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