CID 3076514

131528-78-4

Structural Information

Molecular Formula
C32H27N5O4S
SMILES
CC1=CC=CC=C1NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4O)C5=CC=CC=C5
InChI
InChI=1S/C32H27N5O4S/c1-21-9-5-7-13-27(21)34-20-26-30(40)36(25-11-3-2-4-12-25)32(42)37(31(26)41)35-29(39)22-15-17-24(18-16-22)33-19-23-10-6-8-14-28(23)38/h2-19,26,34,38H,20H2,1H3,(H,35,39)
InChIKey
PTUPRRNPPBTQET-UHFFFAOYSA-N
Compound name
4-[(2-hydroxyphenyl)methylideneamino]-N-[5-[(2-methylanilino)methyl]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.1784 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.18568 239.5
[M+Na]+ 600.16762 243.3
[M-H]- 576.17112 251.2
[M+NH4]+ 595.21222 238.5
[M+K]+ 616.14156 234.7
[M+H-H2O]+ 560.17566 225.4
[M+HCOO]- 622.17660 252.7
[M+CH3COO]- 636.19225 243.7
[M+Na-2H]- 598.15307 237.7
[M]+ 577.17785 237.9
[M]- 577.17895 237.9
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.