PubChemLite - Bdbm9599 (C36H42O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=C(C=C2)C)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C36H42O6/c1-27-13-17-31(18-14-27)21-39-25-33(41-23-29-9-5-3-6-10-29)35(37)36(38)34(42-24-30-11-7-4-8-12-30)26-40-22-32-19-15-28(2)16-20-32/h3-20,33-38H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1

InChIKey

AQHSSLLWRJGUHE-MGXDLYCJSA-N

Compound name

(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(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]+	571.30544	243.4
[M+Na]+	593.28738	240.5
[M-H]-	569.29088	250.2
[M+NH4]+	588.33198	243.1
[M+K]+	609.26132	236.7
[M+H-H2O]+	553.29542	229.9
[M+HCOO]-	615.29636	256.0
[M+CH3COO]-	629.31201	251.1
[M+Na-2H]-	591.27283	238.0
[M]+	570.29761	246.6
[M]-	570.29871	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.30544

243.4

[M+Na]+

593.28738

240.5

[M-H]-

569.29088

250.2

[M+NH4]+

588.33198

243.1

[M+K]+

609.26132

236.7

[M+H-H2O]+

553.29542

229.9

[M+HCOO]-

615.29636

256.0

[M+CH3COO]-

629.31201

251.1

[M+Na-2H]-

591.27283

238.0

[M]+

570.29761

246.6

[M]-

570.29871

246.6

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

Bdbm9599

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe