PubChemLite - Chembl63776 (C42H38O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C(=C(C(=C2)CO)C3=C(C(=C(C=C3CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)O)OCC6=CC=CC=C6

InChI

InChI=1S/C42H38O8/c43-23-33-21-35(47-25-29-13-5-1-6-14-29)41(49-27-31-17-9-3-10-18-31)39(45)37(33)38-34(24-44)22-36(48-26-30-15-7-2-8-16-30)42(40(38)46)50-28-32-19-11-4-12-20-32/h1-22,43-46H,23-28H2

InChIKey

XUJOBGWTICBNEI-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)phenyl]-3-(hydroxymethyl)-5,6-bis(phenylmethoxy)phenol

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]+	671.26393	263.6
[M+Na]+	693.24587	264.3
[M-H]-	669.24937	275.2
[M+NH4]+	688.29047	258.0
[M+K]+	709.21981	259.4
[M+H-H2O]+	653.25391	246.7
[M+HCOO]-	715.25485	276.2
[M+CH3COO]-	729.27050	265.4
[M+Na-2H]-	691.23132	259.5
[M]+	670.25610	266.1
[M]-	670.25720	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.26393

263.6

[M+Na]+

693.24587

264.3

[M-H]-

669.24937

275.2

[M+NH4]+

688.29047

258.0

[M+K]+

709.21981

259.4

[M+H-H2O]+

653.25391

246.7

[M+HCOO]-

715.25485

276.2

[M+CH3COO]-

729.27050

265.4

[M+Na-2H]-

691.23132

259.5

[M]+

670.25610

266.1

[M]-

670.25720

266.1

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

Chembl63776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe