CID 3065399

(4e)-1-(3-acetylphenyl)-4-[[2-[[(e)-[1-(3-acetylphenyl)-4,5-dioxo-2-sulfanylidenepyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidenepyrrolidine-2,3-dione

Structural Information

Molecular Formula
C40H30N4O6S2
SMILES
CC(=O)C1=CC(=CC=C1)N2C(=S)/C(=C(/NCCN/C(=C\3/C(=S)N(C(=O)C3=O)C4=CC=CC(=C4)C(=O)C)/C5=CC=CC=C5)\C6=CC=CC=C6)/C(=O)C2=O
InChI
InChI=1S/C40H30N4O6S2/c1-23(45)27-15-9-17-29(21-27)43-37(49)35(47)31(39(43)51)33(25-11-5-3-6-12-25)41-19-20-42-34(26-13-7-4-8-14-26)32-36(48)38(50)44(40(32)52)30-18-10-16-28(22-30)24(2)46/h3-18,21-22,41-42H,19-20H2,1-2H3/b33-31+,34-32+
InChIKey
IOBADXUQFVTSCT-FMWAKIAMSA-N
Compound name
(4E)-1-(3-acetylphenyl)-4-[[2-[[(E)-[1-(3-acetylphenyl)-4,5-dioxo-2-sulfanylidenepyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.1607 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.16798 270.1
[M+Na]+ 749.14992 271.7
[M-H]- 725.15342 284.9
[M+NH4]+ 744.19452 267.0
[M+K]+ 765.12386 263.9
[M+H-H2O]+ 709.15796 261.4
[M+HCOO]- 771.15890 275.0
[M+CH3COO]- 785.17455 285.3
[M+Na-2H]- 747.13537 258.7
[M]+ 726.16015 270.4
[M]- 726.16125 270.4
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.