CID 118984385

Carbazocine [inn]

Structural Information

Molecular Formula
C22H28N2
SMILES
C1CC[C@]23CCN([C@H](C2C1)CC4=C3NC5=CC=CC=C45)CC6CC6
InChI
InChI=1S/C22H28N2/c1-2-7-19-16(5-1)17-13-20-18-6-3-4-10-22(18,21(17)23-19)11-12-24(20)14-15-8-9-15/h1-2,5,7,15,18,20,23H,3-4,6,8-14H2/t18?,20-,22-/m0/s1
InChIKey
MMGJNINGVUMRFI-KAOUJKNGSA-N
Compound name
(1S,12S)-20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

269
Patents

320.22525 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.232526 180.8
[M+Na]+ 343.214468 187.8
[M-H]- 319.217974 185.5
[M+NH4]+ 338.259073 193.6
[M+K]+ 359.188408 179.6
[M+H-H2O]+ 303.222510 170.4
[M+HCOO]- 365.223451 189.9
[M+CH3COO]- 379.239101 188.4
[M+Na-2H]- 341.199916 182.6
[M]+ 320.22470142 176.0
[M]- 320.22579858 176.0
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

patents stripe