CID 3058351

Brn 4577748

Structural Information

Molecular Formula
C22H25N5O
SMILES
C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=NC=C4)C5=CC=CC=C5N3
InChI
InChI=1S/C22H25N5O/c28-22(16-5-7-23-8-6-16)24-9-10-26-11-12-27-15-21-19(13-17(27)14-26)18-3-1-2-4-20(18)25-21/h1-8,17,25H,9-15H2,(H,24,28)
InChIKey
CKNVMJRBMPVYDK-UHFFFAOYSA-N
Compound name
N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.2059 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.21318 187.8
[M+Na]+ 398.19512 192.8
[M-H]- 374.19862 189.3
[M+NH4]+ 393.23972 197.3
[M+K]+ 414.16906 184.6
[M+H-H2O]+ 358.20316 175.9
[M+HCOO]- 420.20410 198.4
[M+CH3COO]- 434.21975 194.3
[M+Na-2H]- 396.18057 191.5
[M]+ 375.20535 183.0
[M]- 375.20645 183.0
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.