PubChemLite - Schembl31534662 (C44H44O8S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OCCO)[S+](C2=CC=C(C=C2)OCCO)C3=CC=C(C=C3)SC4=CC=C(C=C4)[S+](C5=CC=C(C=C5)OCCO)C6=CC=C(C=C6)OCCO

InChI

InChI=1S/C44H44O8S3/c45-25-29-49-33-1-13-39(14-2-33)54(40-15-3-34(4-16-40)50-30-26-46)43-21-9-37(10-22-43)53-38-11-23-44(24-12-38)55(41-17-5-35(6-18-41)51-31-27-47)42-19-7-36(8-20-42)52-32-28-48/h1-24,45-48H,25-32H2/q+2

InChIKey

ABKJGHLMKKHLGY-UHFFFAOYSA-N

Compound name

[4-[4-bis[4-(2-hydroxyethoxy)phenyl]sulfoniophenyl]sulfanylphenyl]-bis[4-(2-hydroxyethoxy)phenyl]sulfanium

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]+	797.22713	273.1
[M+Na]+	819.20907	267.9
[M-H]-	795.21257	280.3
[M+NH4]+	814.25367	262.8
[M+K]+	835.18301	250.3
[M+H-H2O]+	779.21711	264.2
[M+HCOO]-	841.21805	270.0
[M+CH3COO]-	855.23370	262.9
[M+Na-2H]-	817.19452	276.0
[M]+	796.21930	273.2
[M]-	796.22040	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.22713

273.1

[M+Na]+

819.20907

267.9

[M-H]-

795.21257

280.3

[M+NH4]+

814.25367

262.8

[M+K]+

835.18301

250.3

[M+H-H2O]+

779.21711

264.2

[M+HCOO]-

841.21805

270.0

[M+CH3COO]-

855.23370

262.9

[M+Na-2H]-

817.19452

276.0

[M]+

796.21930

273.2

[M]-

796.22040

273.2

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

Schembl31534662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe