CID 4854

Piroheptine hydrochloride

Structural Information

Molecular Formula
C22H25N
SMILES
CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C
InChI
InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3
InChIKey
NKJQZSDCCLDOQH-UHFFFAOYSA-N
Compound name
1-ethyl-2-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

831
Patents

303.1987 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.20598 176.1
[M+Na]+ 326.18792 182.1
[M-H]- 302.19142 183.8
[M+NH4]+ 321.23252 192.8
[M+K]+ 342.16186 178.1
[M+H-H2O]+ 286.19596 169.2
[M+HCOO]- 348.19690 192.3
[M+CH3COO]- 362.21255 186.0
[M+Na-2H]- 324.17337 176.4
[M]+ 303.19815 170.2
[M]- 303.19925 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe