CID 12080845

Upumtkyodamust-mhpprasusa-n

Structural Information

Molecular Formula
C28H32N6O6
SMILES
CN(C)CCOC(=O)C1=CC=CC=C1N/N=C/2\C=CC(=O)/C(=N\NC3=CC=CC=C3C(=O)OCCN(C)C)/C2=O
InChI
InChI=1S/C28H32N6O6/c1-33(2)15-17-39-27(37)19-9-5-7-11-21(19)29-31-23-13-14-24(35)25(26(23)36)32-30-22-12-8-6-10-20(22)28(38)40-18-16-34(3)4/h5-14,29-30H,15-18H2,1-4H3/b31-23+,32-25+
InChIKey
FEJOTRVGLCUVAR-FCXHYOSTSA-N
Compound name
2-(dimethylamino)ethyl 2-[(2E)-2-[(5E)-5-[[2-[2-(dimethylamino)ethoxycarbonyl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.23834 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.24562 232.1
[M+Na]+ 571.22756 233.7
[M-H]- 547.23106 246.1
[M+NH4]+ 566.27216 236.5
[M+K]+ 587.20150 234.3
[M+H-H2O]+ 531.23560 218.1
[M+HCOO]- 593.23654 262.3
[M+CH3COO]- 607.25219 275.0
[M+Na-2H]- 569.21301 232.6
[M]+ 548.23779 239.3
[M]- 548.23889 239.3
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.