PubChemLite - 20728-73-8 (C43H38O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=C1C(=CC(=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C5=CC(=C(C=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O

InChI

InChI=1S/C43H38O6/c44-38-26-37-40(47-29-33-17-9-3-10-18-33)24-36(45-27-31-13-5-1-6-14-31)25-41(37)49-43(38)35-21-22-39(46-28-32-15-7-2-8-16-32)42(23-35)48-30-34-19-11-4-12-20-34/h1-25,38,43-44H,26-30H2/t38-,43+/m0/s1

InChIKey

NRJRMFXLQSNZGY-PWPASLGISA-N

Compound name

(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-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]+	651.27413	262.3
[M+Na]+	673.25607	262.7
[M-H]-	649.25957	277.1
[M+NH4]+	668.30067	258.3
[M+K]+	689.23001	257.9
[M+H-H2O]+	633.26411	244.1
[M+HCOO]-	695.26505	274.4
[M+CH3COO]-	709.28070	264.6
[M+Na-2H]-	671.24152	260.0
[M]+	650.26630	262.5
[M]-	650.26740	262.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.27413

262.3

[M+Na]+

673.25607

262.7

[M-H]-

649.25957

277.1

[M+NH4]+

668.30067

258.3

[M+K]+

689.23001

257.9

[M+H-H2O]+

633.26411

244.1

[M+HCOO]-

695.26505

274.4

[M+CH3COO]-

709.28070

264.6

[M+Na-2H]-

671.24152

260.0

[M]+

650.26630

262.5

[M]-

650.26740

262.5

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

20728-73-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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