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 241.5
[M+Na]+ 616.16252 244.8
[M-H]- 592.16602 253.1
[M+NH4]+ 611.20712 239.6
[M+K]+ 632.13646 237.1
[M+H-H2O]+ 576.17056 227.1
[M+HCOO]- 638.17150 254.7
[M+CH3COO]- 652.18715 265.5
[M+Na-2H]- 614.14797 240.1
[M]+ 593.17275 241.1
[M]- 593.17385 241.1
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.