CID 393981

Nsc697066

Structural Information

Molecular Formula
C28H28N6
SMILES
C1CCN(C1)C2=[N+]3C=CC=CC3=C4N2C5=CC=CC=C5N6C4=C7C=CC=C[N+]7=C6N8CCCC8
InChI
InChI=1S/C28H28N6/c1-2-12-22-21(11-1)33-25(23-13-3-5-19-31(23)27(33)29-15-7-8-16-29)26-24-14-4-6-20-32(24)28(34(22)26)30-17-9-10-18-30/h1-6,11-14,19-20H,7-10,15-18H2/q+2
InChIKey
UYPGVLKECXROKF-UHFFFAOYSA-N
Compound name
9,18-dipyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11,13,15,18,20,22-undecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.23755 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.24483 206.7
[M+Na]+ 471.22677 215.2
[M-H]- 447.23027 216.1
[M+NH4]+ 466.27137 217.7
[M+K]+ 487.20071 197.0
[M+H-H2O]+ 431.23481 199.2
[M+HCOO]- 493.23575 218.3
[M+CH3COO]- 507.25140 213.7
[M+Na-2H]- 469.21222 206.8
[M]+ 448.23700 206.3
[M]- 448.23810 206.3
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.