CID 135565735

3,6-bis-(3-(dodecylsulfonyl)phenyl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione

Structural Information

Molecular Formula
C42H60N2O6S2
SMILES
CCCCCCCCCCCCS(=O)(=O)C1=CC=CC(=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC(=CC=C4)S(=O)(=O)CCCCCCCCCCCC
InChI
InChI=1S/C42H60N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-29-51(47,48)35-27-23-25-33(31-35)39-37-38(42(46)43-39)40(44-41(37)45)34-26-24-28-36(32-34)52(49,50)30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32,43,46H,3-22,29-30H2,1-2H3
InChIKey
CQSCBLZNTMLRHO-UHFFFAOYSA-N
Compound name
1,4-bis(3-dodecylsulfonylphenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

752.3893 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.39658 287.8
[M+Na]+ 775.37852 294.2
[M+NH4]+ 770.42312 288.3
[M+K]+ 791.35246 285.9
[M-H]- 751.38202 287.8
[M+Na-2H]- 773.36397 287.7
[M]+ 752.38875 289.3
[M]- 752.38985 289.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.