CID 16132066

Brn 0383543

Structural Information

Molecular Formula
C39H36N24O10
SMILES
C1=CC(=CC=C1NC(=N)NC(=N)NC(=O)C2=CC(=NC(=N)NC(=N)NC3=CC=C(C=C3)[N+](=O)[O-])C=C(N2C(=N)NC(=N)NC4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC(=N)NC(=N)NC5=CC=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C39H36N24O10/c40-32(48-19-1-9-24(10-2-19)60(66)67)55-35(43)52-23-17-28(30(64)53-37(45)56-33(41)49-20-3-11-25(12-4-20)61(68)69)59(39(47)58-36(44)51-22-7-15-27(16-8-22)63(72)73)29(18-23)31(65)54-38(46)57-34(42)50-21-5-13-26(14-6-21)62(70)71/h1-18H,(H4,40,43,48,55)(H4,44,47,51,58)(H5,41,45,49,53,56,64)(H5,42,46,50,54,57,65)
InChIKey
YDKHFPFIXCUCDC-UHFFFAOYSA-N
Compound name
2-N,6-N,1-tris[N-[N-(4-nitrophenyl)carbamimidoyl]carbamimidoyl]-4-[N-[N-(4-nitrophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.3046 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.3119 222.6
[M+Na]+ 1023.2938 218.2
[M-H]- 999.29732 228.9
[M+NH4]+ 1018.3384 226.6
[M+K]+ 1039.2678 226.5
[M+H-H2O]+ 983.30186 209.4
[M+HCOO]- 1045.3028 227.1
[M+CH3COO]- 1059.3185 229.5
[M+Na-2H]- 1021.2793 288.7
[M]+ 1000.3041 271.3
[M]- 1000.3051 271.3
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.