CID 120715

Yohimban-17-alpha-ol, 16-alpha-chloromethyl-

Structural Information

Molecular Formula
C20H25ClN2O
SMILES
C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)CCl)O
InChI
InChI=1S/C20H25ClN2O/c21-10-16-15-9-18-20-14(13-3-1-2-4-17(13)22-20)7-8-23(18)11-12(15)5-6-19(16)24/h1-4,12,15-16,18-19,22,24H,5-11H2/t12-,15-,16+,18-,19-/m0/s1
InChIKey
GZFASIBQMJFPJC-DKWZOFSHSA-N
Compound name
(1S,15R,18S,19R,20S)-19-(chloromethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.16553 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.172806 181.2
[M+Na]+ 367.154748 188.2
[M-H]- 343.158254 181.4
[M+NH4]+ 362.199353 197.1
[M+K]+ 383.128688 178.9
[M+H-H2O]+ 327.162790 172.8
[M+HCOO]- 389.163731 184.2
[M+CH3COO]- 403.179381 188.7
[M+Na-2H]- 365.140196 181.9
[M]+ 344.16498142 176.2
[M]- 344.16607858 176.2
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.