PubChemLite - Chembl373310 (C45H40O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C45H40O8S2/c46-54(47,27-25-36-21-23-42(50-31-38-13-5-1-6-14-38)44(29-36)52-33-40-17-9-3-10-18-40)35-55(48,49)28-26-37-22-24-43(51-32-39-15-7-2-8-16-39)45(30-37)53-34-41-19-11-4-12-20-41/h1-30H,31-35H2/b27-25+,28-26+

InChIKey

QPOZQHWLJMICOO-NBHCHVEOSA-N

Compound name

4-[(E)-2-[[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]sulfonylmethylsulfonyl]ethenyl]-1,2-bis(phenylmethoxy)benzene

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]+	773.22371	286.1
[M+Na]+	795.20565	286.5
[M-H]-	771.20915	299.6
[M+NH4]+	790.25025	279.3
[M+K]+	811.17959	279.4
[M+H-H2O]+	755.21369	270.3
[M+HCOO]-	817.21463	293.6
[M+CH3COO]-	831.23028	277.1
[M+Na-2H]-	793.19110	287.1
[M]+	772.21588	291.6
[M]-	772.21698	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.22371

286.1

[M+Na]+

795.20565

286.5

[M-H]-

771.20915

299.6

[M+NH4]+

790.25025

279.3

[M+K]+

811.17959

279.4

[M+H-H2O]+

755.21369

270.3

[M+HCOO]-

817.21463

293.6

[M+CH3COO]-

831.23028

277.1

[M+Na-2H]-

793.19110

287.1

[M]+

772.21588

291.6

[M]-

772.21698

291.6

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

Chembl373310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe