CID 129907563

(5s,16s)-6,9,12,15,22-pentazatetracyclo[18.3.1.05,23.016,21]tetracosa-1(24),20,22-triene

Structural Information

Molecular Formula
C19H31N5
SMILES
C1C[C@H]2C3=NC4=C(CCC[C@@H]4NCCNCCNCCN2)C=C3C1
InChI
InChI=1S/C19H31N5/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/h13,16-17,20-23H,1-12H2/t16-,17-/m0/s1
InChIKey
JEPJJDKUNXTRMU-IRXDYDNUSA-N
Compound name
(5S,16S)-6,9,12,15,22-pentazatetracyclo[18.3.1.05,23.016,21]tetracosa-1(24),20,22-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.25793 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.26521 182.3
[M+Na]+ 352.24715 181.4
[M-H]- 328.25065 169.6
[M+NH4]+ 347.29175 186.5
[M+K]+ 368.22109 174.2
[M+H-H2O]+ 312.25519 174.2
[M+HCOO]- 374.25613 177.2
[M+CH3COO]- 388.27178 183.0
[M+Na-2H]- 350.23260 184.1
[M]+ 329.25738 163.3
[M]- 329.25848 163.3
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.