CID 129907561

6,9,12,15,22-pentazatetracyclo[18.3.1.05,23.016,21]tetracosa-1(24),5,15,20,22-pentaene

Structural Information

Molecular Formula
C19H27N5
SMILES
C1CC2=CC3=C4C(=NCCNCCNCCN=C(C1)C2=N4)CCC3
InChI
InChI=1S/C19H27N5/c1-3-14-13-15-4-2-6-17-19(15)24-18(14)16(5-1)22-11-9-20-7-8-21-10-12-23-17/h13,20-21H,1-12H2
InChIKey
UCWJVRFLFRVJEX-UHFFFAOYSA-N
Compound name
6,9,12,15,22-pentazatetracyclo[18.3.1.05,23.016,21]tetracosa-1(24),5,15,20,22-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.22665 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23393 179.3
[M+Na]+ 348.21587 181.0
[M-H]- 324.21937 169.9
[M+NH4]+ 343.26047 185.1
[M+K]+ 364.18981 174.8
[M+H-H2O]+ 308.22391 170.4
[M+HCOO]- 370.22485 179.9
[M+CH3COO]- 384.24050 182.3
[M+Na-2H]- 346.20132 183.8
[M]+ 325.22610 166.1
[M]- 325.22720 166.1
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.