PubChemLite - [2-acetoxy-3-methoxy-5-[(e)-2-[[(e)-styryl]sulfonylmethylsulfonyl]vinyl]phenyl] acetate (C22H22O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C22H22O9S2/c1-16(23)30-21-14-19(13-20(29-3)22(21)31-17(2)24)10-12-33(27,28)15-32(25,26)11-9-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b11-9+,12-10+

InChIKey

UGSQFHIXVYGVOM-WGDLNXRISA-N

Compound name

[2-acetyloxy-3-methoxy-5-[(E)-2-[[(E)-2-phenylethenyl]sulfonylmethylsulfonyl]ethenyl]phenyl] acetate

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]+	495.07781	212.2
[M+Na]+	517.05975	217.1
[M-H]-	493.06325	217.5
[M+NH4]+	512.10435	218.8
[M+K]+	533.03369	212.5
[M+H-H2O]+	477.06779	203.7
[M+HCOO]-	539.06873	221.2
[M+CH3COO]-	553.08438	229.6
[M+Na-2H]-	515.04520	212.8
[M]+	494.06998	222.2
[M]-	494.07108	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.07781

212.2

[M+Na]+

517.05975

217.1

[M-H]-

493.06325

217.5

[M+NH4]+

512.10435

218.8

[M+K]+

533.03369

212.5

[M+H-H2O]+

477.06779

203.7

[M+HCOO]-

539.06873

221.2

[M+CH3COO]-

553.08438

229.6

[M+Na-2H]-

515.04520

212.8

[M]+

494.06998

222.2

[M]-

494.07108

222.2

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

[2-acetoxy-3-methoxy-5-[(e)-2-[[(e)-styryl]sulfonylmethylsulfonyl]vinyl]phenyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe