PubChemLite - Nsc644943 (C44H42O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)CO)C4=C(C(=C(C=C4CO)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC

InChI

InChI=1S/C44H42O8/c1-47-43-39(35(25-45)23-37(49-27-31-15-7-3-8-16-31)41(43)51-29-33-19-11-5-12-20-33)40-36(26-46)24-38(50-28-32-17-9-4-10-18-32)42(44(40)48-2)52-30-34-21-13-6-14-22-34/h3-24,45-46H,25-30H2,1-2H3

InChIKey

MBCDJJVKPHXHSA-UHFFFAOYSA-N

Compound name

[2-[6-(hydroxymethyl)-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)phenyl]methanol

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]+	699.29524	274.6
[M+Na]+	721.27718	275.2
[M-H]-	697.28068	288.1
[M+NH4]+	716.32178	268.9
[M+K]+	737.25112	271.1
[M+H-H2O]+	681.28522	256.3
[M+HCOO]-	743.28616	289.2
[M+CH3COO]-	757.30181	273.6
[M+Na-2H]-	719.26263	269.7
[M]+	698.28741	280.6
[M]-	698.28851	280.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.29524

274.6

[M+Na]+

721.27718

275.2

[M-H]-

697.28068

288.1

[M+NH4]+

716.32178

268.9

[M+K]+

737.25112

271.1

[M+H-H2O]+

681.28522

256.3

[M+HCOO]-

743.28616

289.2

[M+CH3COO]-

757.30181

273.6

[M+Na-2H]-

719.26263

269.7

[M]+

698.28741

280.6

[M]-

698.28851

280.6

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

Nsc644943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe