CID 135461606

Nsc641047

Structural Information

Molecular Formula
C36H22N12O4
SMILES
C1=CC2=C(C=C1C(=O)N)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)C(=O)N)C(=N7)N=C2N3)C(=O)N)C9=C4C=CC(=C9)C(=O)N
InChI
InChI=1S/C36H22N12O4/c37-25(49)13-1-5-17-21(9-13)33-41-29(17)45-34-22-10-14(26(38)50)2-6-18(22)31(42-34)47-36-24-12-16(28(40)52)4-8-20(24)32(44-36)48-35-23-11-15(27(39)51)3-7-19(23)30(43-35)46-33/h1-12H,(H2,37,49)(H2,38,50)(H2,39,51)(H2,40,52)(H2,41,42,43,44,45,46,47,48)
InChIKey
GYXSYXLGBRYLEN-UHFFFAOYSA-N
Compound name
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.1887 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.19598 245.3
[M+Na]+ 709.17792 256.1
[M-H]- 685.18142 239.4
[M+NH4]+ 704.22252 248.3
[M+K]+ 725.15186 250.0
[M+H-H2O]+ 669.18596 224.7
[M+HCOO]- 731.18690 249.3
[M+CH3COO]- 745.20255 252.2
[M+Na-2H]- 707.16337 235.8
[M]+ 686.18815 280.8
[M]- 686.18925 280.8
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.