CID 25263047

2,5,8,11,21-pentazatricyclo[11.6.2.016,20]henicosa-13(21),14,16(20)-triene

Structural Information

Molecular Formula
C16H27N5
SMILES
C1CC2C3=C(C1)C=CC(=N3)CNCCNCCNCCN2
InChI
InChI=1S/C16H27N5/c1-2-13-4-5-14-12-19-9-8-17-6-7-18-10-11-20-15(3-1)16(13)21-14/h4-5,15,17-20H,1-3,6-12H2
InChIKey
ZJJCCCRZUGBAQV-UHFFFAOYSA-N
Compound name
2,5,8,11,21-pentazatricyclo[11.6.2.016,20]henicosa-13(21),14,16(20)-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.22665 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.23393 172.4
[M+Na]+ 312.21587 173.1
[M-H]- 288.21937 160.2
[M+NH4]+ 307.26047 177.3
[M+K]+ 328.18981 166.5
[M+H-H2O]+ 272.22391 165.2
[M+HCOO]- 334.22485 171.6
[M+CH3COO]- 348.24050 174.7
[M+Na-2H]- 310.20132 175.5
[M]+ 289.22610 154.3
[M]- 289.22720 154.3
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.