CID 3065419

107936-97-0

Structural Information

Molecular Formula
C38H30N4O6S2
SMILES
COC1=CC=C(C=C1)/C(=C/2\C(=S)N(C(=O)C2=O)C3=CC=CC=C3)/NCCN/C(=C\4/C(=S)N(C(=O)C4=O)C5=CC=CC=C5)/C6=CC=C(C=C6)OC
InChI
InChI=1S/C38H30N4O6S2/c1-47-27-17-13-23(14-18-27)31(29-33(43)35(45)41(37(29)49)25-9-5-3-6-10-25)39-21-22-40-32(24-15-19-28(48-2)20-16-24)30-34(44)36(46)42(38(30)50)26-11-7-4-8-12-26/h3-20,39-40H,21-22H2,1-2H3/b31-29+,32-30+
InChIKey
WRUVUCCRMYSUHI-JWTBXLROSA-N
Compound name
(4E)-4-[[2-[[(E)-(4,5-dioxo-1-phenyl-2-sulfanylidenepyrrolidin-3-ylidene)-(4-methoxyphenyl)methyl]amino]ethylamino]-(4-methoxyphenyl)methylidene]-1-phenyl-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.1607 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.16798 260.0
[M+Na]+ 725.14992 270.4
[M+NH4]+ 720.19452 262.3
[M+K]+ 741.12386 263.5
[M-H]- 701.15342 268.2
[M+Na-2H]- 723.13537 267.5
[M]+ 702.16015 264.2
[M]- 702.16125 264.2
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.