CID 136259120

Cupromeronic blue

Structural Information

Molecular Formula
C36H30N8
SMILES
C[N+]1=CC=CC2=C1C3=CC4=NC(=CC5=C6C=CC=[N+](C6=C(N5)C=C7C8=C(C(=N7)C=C2N3)[N+](=CC=C8)C)C)C9=C4C=CC=[N+]9C
InChI
InChI=1S/C36H29N8/c1-41-13-5-9-21-25-18-30-35-23(11-7-15-43(35)3)27(39-30)20-32-36-24(12-8-16-44(36)4)28(40-32)19-31-34-22(10-6-14-42(34)2)26(38-31)17-29(37-25)33(21)41/h5-20H,1-4H3,(H,37,38,39,40)/q+3/p+1
InChIKey
CXQLYZYDDOSVFJ-UHFFFAOYSA-O
Compound name
5,14,23,32-tetramethyl-37,38,39,40-tetraza-5,14,23,32-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

330
References

0
Patents

574.25934 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.26662 207.3
[M+Na]+ 597.24856 214.3
[M-H]- 573.25206 209.0
[M+NH4]+ 592.29316 211.3
[M+K]+ 613.22250 191.8
[M+H-H2O]+ 557.25660 206.9
[M+HCOO]- 619.25754 211.3
[M+CH3COO]- 633.27319 210.2
[M+Na-2H]- 595.23401 215.2
[M]+ 574.25879 210.8
[M]- 574.25989 210.8
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.