CID 3065406

107888-05-1

Structural Information

Molecular Formula
C38H30N4O6S2
SMILES
COC1=CC=CC(=C1)N2C(=S)/C(=C(/NCCN/C(=C\3/C(=S)N(C(=O)C3=O)C4=CC(=CC=C4)OC)/C5=CC=CC=C5)\C6=CC=CC=C6)/C(=O)C2=O
InChI
InChI=1S/C38H30N4O6S2/c1-47-27-17-9-15-25(21-27)41-35(45)33(43)29(37(41)49)31(23-11-5-3-6-12-23)39-19-20-40-32(24-13-7-4-8-14-24)30-34(44)36(46)42(38(30)50)26-16-10-18-28(22-26)48-2/h3-18,21-22,39-40H,19-20H2,1-2H3/b31-29+,32-30+
InChIKey
HBYSDNCDKCTDIR-JWTBXLROSA-N
Compound name
(4E)-1-(3-methoxyphenyl)-4-[[2-[[(E)-[1-(3-methoxyphenyl)-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

702.1607 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.16798 265.6
[M+Na]+ 725.14992 268.7
[M-H]- 701.15342 280.7
[M+NH4]+ 720.19452 263.9
[M+K]+ 741.12386 260.5
[M+H-H2O]+ 685.15796 256.2
[M+HCOO]- 747.15890 272.8
[M+CH3COO]- 761.17455 268.5
[M+Na-2H]- 723.13537 255.9
[M]+ 702.16015 267.4
[M]- 702.16125 267.4
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.