CID 135565960

247089-62-9

Structural Information

Molecular Formula
C54H84N2O2S2
SMILES
CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)SCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,55,58H,3-34,43-44H2,1-2H3
InChIKey
OECIMFUOKDGJQO-UHFFFAOYSA-N
Compound name
3-hydroxy-1,4-bis(4-octadecylsulfanylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

856.5974 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.60468 321.8
[M+Na]+ 879.58662 328.6
[M+NH4]+ 874.63122 324.1
[M+K]+ 895.56056 313.6
[M-H]- 855.59012 325.1
[M+Na-2H]- 877.57207 320.4
[M]+ 856.59685 324.5
[M]- 856.59795 324.5
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

patents stripe