CID 120669

439-65-6

Structural Information

Molecular Formula
C20H25ClN2
SMILES
C[C@H]1[C@@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)Cl
InChI
InChI=1S/C20H25ClN2/c1-12-16-10-19-20-15(14-4-2-3-5-18(14)22-20)8-9-23(19)11-13(16)6-7-17(12)21/h2-5,12-13,16-17,19,22H,6-11H2,1H3/t12-,13+,16-,17-,19+/m1/s1
InChIKey
JOLDHPNEHLCUSL-LURSQZLSSA-N
Compound name
(1S,15R,18R,19R,20S)-18-chloro-19-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.17062 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17790 179.3
[M+Na]+ 351.15984 186.9
[M-H]- 327.16334 180.8
[M+NH4]+ 346.20444 196.6
[M+K]+ 367.13378 177.6
[M+H-H2O]+ 311.16788 170.4
[M+HCOO]- 373.16882 183.6
[M+CH3COO]- 387.18447 187.5
[M+Na-2H]- 349.14529 180.0
[M]+ 328.17007 174.4
[M]- 328.17117 174.4
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.