CID 3076515

131528-79-5

Structural Information

Molecular Formula
C32H27N5O5S
SMILES
COC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4O)CNC5=CC=CC=C5
InChI
InChI=1S/C32H27N5O5S/c1-42-28-14-8-6-12-26(28)36-30(40)25(20-34-23-10-3-2-4-11-23)31(41)37(32(36)43)35-29(39)21-15-17-24(18-16-21)33-19-22-9-5-7-13-27(22)38/h2-19,25,34,38H,20H2,1H3,(H,35,39)
InChIKey
UQEOJLWSLWVAET-UHFFFAOYSA-N
Compound name
N-[5-(anilinomethyl)-3-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.1733 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.18058 240.1
[M+Na]+ 616.16252 253.4
[M+NH4]+ 611.20712 243.5
[M+K]+ 632.13646 243.6
[M-H]- 592.16602 249.2
[M+Na-2H]- 614.14797 250.0
[M]+ 593.17275 244.7
[M]- 593.17385 244.7
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.