CID 51629

Brn 4722480

Structural Information

Molecular Formula
C23H25ClN4O
SMILES
C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N3
InChI
InChI=1S/C23H25ClN4O/c24-17-7-5-16(6-8-17)23(29)25-9-10-27-11-12-28-15-22-20(13-18(28)14-27)19-3-1-2-4-21(19)26-22/h1-8,18,26H,9-15H2,(H,25,29)
InChIKey
GFJPWEIFNJEGLO-UHFFFAOYSA-N
Compound name
4-chloro-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1717 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17898 196.0
[M+Na]+ 431.16092 202.2
[M-H]- 407.16442 198.6
[M+NH4]+ 426.20552 206.7
[M+K]+ 447.13486 192.9
[M+H-H2O]+ 391.16896 185.0
[M+HCOO]- 453.16990 202.9
[M+CH3COO]- 467.18555 202.7
[M+Na-2H]- 429.14637 197.7
[M]+ 408.17115 193.6
[M]- 408.17225 193.6
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.