CID 16077310

Chembl376345

Structural Information

Molecular Formula
C21H22N2O12S2
SMILES
COC1=C(C=C(C(=C1)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C=C2[N+](=O)[O-])OC)OC)[N+](=O)[O-])OC
InChI
InChI=1S/C21H22N2O12S2/c1-32-18-9-14(16(22(24)25)11-20(18)34-3)5-7-36(28,29)13-37(30,31)8-6-15-10-19(33-2)21(35-4)12-17(15)23(26)27/h5-12H,13H2,1-4H3/b7-5+,8-6+
InChIKey
KRYDTTSMLDRWPL-KQQUZDAGSA-N
Compound name
1-[(E)-2-[[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-4,5-dimethoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.0614 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.06868 213.7
[M+Na]+ 581.05062 218.0
[M-H]- 557.05412 217.2
[M+NH4]+ 576.09522 225.2
[M+K]+ 597.02456 214.5
[M+H-H2O]+ 541.05866 199.0
[M+HCOO]- 603.05960 238.1
[M+CH3COO]- 617.07525 230.0
[M+Na-2H]- 579.03607 204.7
[M]+ 558.06085 211.8
[M]- 558.06195 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.