CID 6337877

Cuprolinic blue

Structural Information

Molecular Formula
C32H25N12
SMILES
CN1C=CC=C2C1=C3NC2=NC4=NC(=NC5=NC(=NC6=NC(=N3)C7=C6[N+](=CC=C7)C)C8=C5[N+](=CC=C8)C)C9=C4[N+](=CC=C9)C
InChI
InChI=1S/C32H25N12/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2/h5-16H,1-4H3,(H,33,34,35,36,37,38,39,40)/q+3
InChIKey
SDUGLZIRFFJCJB-UHFFFAOYSA-N
Compound name
5,14,23,32-tetramethyl-2,11,20,29,32,37,38,39,40-nonaza-5,14,23-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,33,35-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

330
References

0
Patents

577.23254 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.23982 201.8
[M+Na]+ 600.22176 210.4
[M-H]- 576.22526 201.2
[M+NH4]+ 595.26636 202.6
[M+K]+ 616.19570 191.8
[M+H-H2O]+ 560.22980 198.5
[M+HCOO]- 622.23074 202.7
[M+CH3COO]- 636.24639 204.4
[M+Na-2H]- 598.20721 207.5
[M]+ 577.23199 205.6
[M]- 577.23309 205.6
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.