CID 3076516

131528-80-8

Structural Information

Molecular Formula
C33H29N5O5S
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=C5OC
InChI
InChI=1S/C33H29N5O5S/c1-21-9-3-5-11-26(21)35-20-25-31(41)37(27-12-6-8-14-29(27)43-2)33(44)38(32(25)42)36-30(40)22-15-17-24(18-16-22)34-19-23-10-4-7-13-28(23)39/h3-19,25,35,39H,20H2,1-2H3,(H,36,40)
InChIKey
AMCHNVMAUNLEQR-UHFFFAOYSA-N
Compound name
4-[(2-hydroxyphenyl)methylideneamino]-N-[3-(2-methoxyphenyl)-5-[(2-methylanilino)methyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.18896 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.19624 246.8
[M+Na]+ 630.17818 250.4
[M-H]- 606.18168 258.6
[M+NH4]+ 625.22278 244.6
[M+K]+ 646.15212 242.7
[M+H-H2O]+ 590.18622 232.3
[M+HCOO]- 652.18716 259.6
[M+CH3COO]- 666.20281 269.6
[M+Na-2H]- 628.16363 244.1
[M]+ 607.18841 247.1
[M]- 607.18951 247.1
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.