CID 16130929

74050-92-3

Structural Information

Molecular Formula
C39H40N20O2
SMILES
C1=CC=C(C=C1)NC(=N)NC(=N)NC(=O)C2=CC(=NC(=N)NC(=N)NC3=CC=CC=C3)C=C(N2C(=N)NC(=N)NC4=CC=CC=C4)C(=O)NC(=N)NC(=N)NC5=CC=CC=C5
InChI
InChI=1S/C39H40N20O2/c40-32(48-23-13-5-1-6-14-23)55-35(43)52-27-21-28(30(60)53-37(45)56-33(41)49-24-15-7-2-8-16-24)59(39(47)58-36(44)51-26-19-11-4-12-20-26)29(22-27)31(61)54-38(46)57-34(42)50-25-17-9-3-10-18-25/h1-22H,(H4,40,43,48,55)(H4,44,47,51,58)(H5,41,45,49,53,56,60)(H5,42,46,50,54,57,61)
InChIKey
ZZMNCIGGPDIGKP-UHFFFAOYSA-N
Compound name
2-N,6-N,1-tris[N-(N-phenylcarbamimidoyl)carbamimidoyl]-4-[N-(N-phenylcarbamimidoyl)carbamimidoyl]iminopyridine-2,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.3643 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.37158 246.6
[M+Na]+ 843.35352 245.4
[M-H]- 819.35702 248.4
[M+NH4]+ 838.39812 249.4
[M+K]+ 859.32746 251.6
[M+H-H2O]+ 803.36156 224.1
[M+HCOO]- 865.36250 249.5
[M+CH3COO]- 879.37815 251.9
[M+Na-2H]- 841.33897 295.3
[M]+ 820.36375 291.3
[M]- 820.36485 291.3
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.