CID 5388660

Nsc637597

Structural Information

Molecular Formula
C27H32N8O6
SMILES
CC1=CC=CC=C1NC(=O)C(/C(=N/NC(=O)C(=O)N)/C)CC(C(=O)NC2=CC=CC=C2C)/C(=N/NC(=O)C(=O)N)/C
InChI
InChI=1S/C27H32N8O6/c1-14-9-5-7-11-20(14)30-24(38)18(16(3)32-34-26(40)22(28)36)13-19(17(4)33-35-27(41)23(29)37)25(39)31-21-12-8-6-10-15(21)2/h5-12,18-19H,13H2,1-4H3,(H2,28,36)(H2,29,37)(H,30,38)(H,31,39)(H,34,40)(H,35,41)/b32-16+,33-17+
InChIKey
IINKYIHLRMWCIR-CBLSGYJOSA-N
Compound name
2,4-bis[(E)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2445 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25178 237.6
[M+Na]+ 587.23372 242.1
[M-H]- 563.23722 243.4
[M+NH4]+ 582.27832 244.1
[M+K]+ 603.20766 237.1
[M+H-H2O]+ 547.24176 225.9
[M+HCOO]- 609.24270 245.3
[M+CH3COO]- 623.25835 279.4
[M+Na-2H]- 585.21917 277.7
[M]+ 564.24395 283.1
[M]- 564.24505 283.1
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.