PubChemLite - Chembl375883 (C31H28O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=CC=C2/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C3=CC=CC=C3OCC4=CC=CC=C4

InChI

InChI=1S/C31H28O6S2/c32-38(33,21-19-28-15-7-9-17-30(28)36-23-26-11-3-1-4-12-26)25-39(34,35)22-20-29-16-8-10-18-31(29)37-24-27-13-5-2-6-14-27/h1-22H,23-25H2/b21-19+,22-20+

InChIKey

MMNMEJMLOUCHGP-FLFKKZLDSA-N

Compound name

1-phenylmethoxy-2-[(E)-2-[[(E)-2-(2-phenylmethoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]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]+	561.14003	238.1
[M+Na]+	583.12197	242.6
[M-H]-	559.12547	248.4
[M+NH4]+	578.16657	241.4
[M+K]+	599.09591	234.1
[M+H-H2O]+	543.13001	226.6
[M+HCOO]-	605.13095	248.3
[M+CH3COO]-	619.14660	241.3
[M+Na-2H]-	581.10742	240.3
[M]+	560.13220	243.2
[M]-	560.13330	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.14003

238.1

[M+Na]+

583.12197

242.6

[M-H]-

559.12547

248.4

[M+NH4]+

578.16657

241.4

[M+K]+

599.09591

234.1

[M+H-H2O]+

543.13001

226.6

[M+HCOO]-

605.13095

248.3

[M+CH3COO]-

619.14660

241.3

[M+Na-2H]-

581.10742

240.3

[M]+

560.13220

243.2

[M]-

560.13330

243.2

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

Chembl375883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe