CID 9811445

Ucl-1848 trifluoroacetate salt

Structural Information

Molecular Formula
C28H34N4
SMILES
C1CCNC2=CC=[N+](CCCCC[N+]3=CC=C(C4=CC=CC=C43)NCC1)C5=CC=CC=C25
InChI
InChI=1S/C28H32N4/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32/h3-6,11-16,21-22H,1-2,7-10,17-20H2/p+2
InChIKey
IOXVWOJJNCBJBX-UHFFFAOYSA-P
Compound name
15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

7
Patents

426.27835 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.28563 196.3
[M+Na]+ 449.26757 197.4
[M-H]- 425.27107 189.5
[M+NH4]+ 444.31217 200.1
[M+K]+ 465.24151 179.3
[M+H-H2O]+ 409.27561 191.6
[M+HCOO]- 471.27655 196.4
[M+CH3COO]- 485.29220 197.7
[M+Na-2H]- 447.25302 207.7
[M]+ 426.27780 183.9
[M]- 426.27890 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe