CID 13670198

Propanoic acid, 3,3'-(1,4-phenylenebis(iminocarbonyl(dimethylhydrazono)))bis-, dimethyl ester

Structural Information

Molecular Formula
C20H32N6O6
SMILES
CN(C)N(CCC(=O)OC)C(=O)NC1=CC=C(C=C1)NC(=O)N(CCC(=O)OC)N(C)C
InChI
InChI=1S/C20H32N6O6/c1-23(2)25(13-11-17(27)31-5)19(29)21-15-7-9-16(10-8-15)22-20(30)26(24(3)4)14-12-18(28)32-6/h7-10H,11-14H2,1-6H3,(H,21,29)(H,22,30)
InChIKey
VHFMANGUANWBJZ-UHFFFAOYSA-N
Compound name
methyl 3-[dimethylamino-[[4-[[dimethylamino-(3-methoxy-3-oxopropyl)carbamoyl]amino]phenyl]carbamoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.23834 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.24562 211.0
[M+Na]+ 475.22756 209.7
[M-H]- 451.23106 218.7
[M+NH4]+ 470.27216 239.7
[M+K]+ 491.20150 215.7
[M+H-H2O]+ 435.23560 200.0
[M+HCOO]- 497.23654 222.6
[M+CH3COO]- 511.25219 258.1
[M+Na-2H]- 473.21301 208.0
[M]+ 452.23779 218.1
[M]- 452.23889 218.1
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.