CID 3065401

107888-01-7

Structural Information

Molecular Formula
C38H24F6N4O4S2
SMILES
C1=CC=C(C=C1)/C(=C/2\C(=S)N(C(=O)C2=O)C3=CC=CC(=C3)C(F)(F)F)/NCCN/C(=C\4/C(=S)N(C(=O)C4=O)C5=CC=CC(=C5)C(F)(F)F)/C6=CC=CC=C6
InChI
InChI=1S/C38H24F6N4O4S2/c39-37(40,41)23-13-7-15-25(19-23)47-33(51)31(49)27(35(47)53)29(21-9-3-1-4-10-21)45-17-18-46-30(22-11-5-2-6-12-22)28-32(50)34(52)48(36(28)54)26-16-8-14-24(20-26)38(42,43)44/h1-16,19-20,45-46H,17-18H2/b29-27+,30-28+
InChIKey
PMTLIHHYKWETPN-QAVVBOBSSA-N
Compound name
(4E)-4-[[2-[[(E)-[4,5-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.1143 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.12158 275.2
[M+Na]+ 801.10352 280.0
[M-H]- 777.10702 282.8
[M+NH4]+ 796.14812 270.9
[M+K]+ 817.07746 269.1
[M+H-H2O]+ 761.11156 262.0
[M+HCOO]- 823.11250 273.5
[M+CH3COO]- 837.12815 287.6
[M+Na-2H]- 799.08897 265.4
[M]+ 778.11375 268.8
[M]- 778.11485 268.8
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.