CID 70593

Hepzidine maleate

Structural Information

Molecular Formula
C21H25NO
SMILES
CN1CCC(CC1)OC2C3=CC=CC=C3CCC4=CC=CC=C24
InChI
InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3
InChIKey
MNIZCABHARMLFF-UHFFFAOYSA-N
Compound name
1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

307.1936 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.20088 174.0
[M+Na]+ 330.18282 178.2
[M-H]- 306.18632 180.7
[M+NH4]+ 325.22742 188.3
[M+K]+ 346.15676 176.2
[M+H-H2O]+ 290.19086 166.2
[M+HCOO]- 352.19180 188.4
[M+CH3COO]- 366.20745 183.1
[M+Na-2H]- 328.16827 177.6
[M]+ 307.19305 167.3
[M]- 307.19415 167.3
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