CID 3065403

(4e)-4-[[2-[[(e)-(4,5-dioxo-1-phenyl-2-sulfanylidenepyrrolidin-3-ylidene)-naphthalen-2-ylmethyl]amino]ethylamino]-naphthalen-2-ylmethylidene]-1-phenyl-5-sulfanylidenepyrrolidine-2,3-dione

Structural Information

Molecular Formula
C44H30N4O4S2
SMILES
C1=CC=C(C=C1)N2C(=S)/C(=C(/NCCN/C(=C\3/C(=S)N(C(=O)C3=O)C4=CC=CC=C4)/C5=CC6=CC=CC=C6C=C5)\C7=CC8=CC=CC=C8C=C7)/C(=O)C2=O
InChI
InChI=1S/C44H30N4O4S2/c49-39-35(43(53)47(41(39)51)33-15-3-1-4-16-33)37(31-21-19-27-11-7-9-13-29(27)25-31)45-23-24-46-38(32-22-20-28-12-8-10-14-30(28)26-32)36-40(50)42(52)48(44(36)54)34-17-5-2-6-18-34/h1-22,25-26,45-46H,23-24H2/b37-35+,38-36+
InChIKey
LZMMRFUTACBHRI-ATXIYDNESA-N
Compound name
(4E)-4-[[2-[[(E)-(4,5-dioxo-1-phenyl-2-sulfanylidenepyrrolidin-3-ylidene)-naphthalen-2-ylmethyl]amino]ethylamino]-naphthalen-2-ylmethylidene]-1-phenyl-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.17084 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.17812 270.6
[M+Na]+ 765.16006 275.0
[M-H]- 741.16356 286.1
[M+NH4]+ 760.20466 268.9
[M+K]+ 781.13400 265.2
[M+H-H2O]+ 725.16810 260.9
[M+HCOO]- 787.16904 276.2
[M+CH3COO]- 801.18469 272.8
[M+Na-2H]- 763.14551 264.4
[M]+ 742.17029 270.6
[M]- 742.17139 270.6
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.