CID 3076517

131528-81-9

Structural Information

Molecular Formula
C34H31N5O5S
SMILES
CC1=CC=CC=C1NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
InChI
InChI=1S/C34H31N5O5S/c1-22-9-7-8-12-28(22)36-21-27-32(41)38(26-10-5-4-6-11-26)34(45)39(33(27)42)37-31(40)24-14-16-25(17-15-24)35-20-23-13-18-29(43-2)30(19-23)44-3/h4-20,27,36H,21H2,1-3H3,(H,37,40)
InChIKey
JRNBVLMSEMUBNX-UHFFFAOYSA-N
Compound name
4-[(3,4-dimethoxyphenyl)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

621.2046 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.21188 251.7
[M+Na]+ 644.19382 255.2
[M-H]- 620.19732 264.5
[M+NH4]+ 639.23842 249.5
[M+K]+ 660.16776 248.0
[M+H-H2O]+ 604.20186 236.5
[M+HCOO]- 666.20280 265.5
[M+CH3COO]- 680.21845 274.1
[M+Na-2H]- 642.17927 248.7
[M]+ 621.20405 253.9
[M]- 621.20515 253.9
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.