PubChemLite - Nsc711688 (C25H24O12S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C25H24O12S2/c1-16(26)34-22-7-5-20(13-24(22)36-18(3)28)9-11-38(30,31)15-39(32,33)12-10-21-6-8-23(35-17(2)27)25(14-21)37-19(4)29/h5-14H,15H2,1-4H3/b11-9+,12-10+

InChIKey

HQNQRIXEVVQUDG-WGDLNXRISA-N

Compound name

[2-acetyloxy-4-[(E)-2-[[(E)-2-(3,4-diacetyloxyphenyl)ethenyl]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]+	581.07818	225.4
[M+Na]+	603.06012	227.9
[M-H]-	579.06362	230.1
[M+NH4]+	598.10472	227.9
[M+K]+	619.03406	225.7
[M+H-H2O]+	563.06816	216.8
[M+HCOO]-	625.06910	232.3
[M+CH3COO]-	639.08475	244.9
[M+Na-2H]-	601.04557	225.1
[M]+	580.07035	238.2
[M]-	580.07145	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.07818

225.4

[M+Na]+

603.06012

227.9

[M-H]-

579.06362

230.1

[M+NH4]+

598.10472

227.9

[M+K]+

619.03406

225.7

[M+H-H2O]+

563.06816

216.8

[M+HCOO]-

625.06910

232.3

[M+CH3COO]-

639.08475

244.9

[M+Na-2H]-

601.04557

225.1

[M]+

580.07035

238.2

[M]-

580.07145

238.2

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

Nsc711688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe