CID 129906931

2,5,8,11,21-pentazatricyclo[11.6.2.016,20]henicosa-1,11,13(21),14,16(20)-pentaene

Structural Information

Molecular Formula
C16H23N5
SMILES
C1CC2=C3C(=NCCNCCNCCN=CC(=N3)C=C2)C1
InChI
InChI=1S/C16H23N5/c1-2-13-4-5-14-12-19-9-8-17-6-7-18-10-11-20-15(3-1)16(13)21-14/h4-5,12,17-18H,1-3,6-11H2
InChIKey
GOPLMHRXSLWDDA-UHFFFAOYSA-N
Compound name
2,5,8,11,21-pentazatricyclo[11.6.2.016,20]henicosa-1,11,13(21),14,16(20)-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.19534 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.20262 168.6
[M+Na]+ 308.18456 172.0
[M-H]- 284.18806 159.7
[M+NH4]+ 303.22916 175.1
[M+K]+ 324.15850 166.4
[M+H-H2O]+ 268.19260 160.8
[M+HCOO]- 330.19354 173.5
[M+CH3COO]- 344.20919 173.3
[M+Na-2H]- 306.17001 174.7
[M]+ 285.19479 156.5
[M]- 285.19589 156.5
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.