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]+ 345.17281 181.2
[M+Na]+ 367.15475 188.2
[M-H]- 343.15825 181.4
[M+NH4]+ 362.19935 197.1
[M+K]+ 383.12869 178.9
[M+H-H2O]+ 327.16279 172.8
[M+HCOO]- 389.16373 184.2
[M+CH3COO]- 403.17938 188.7
[M+Na-2H]- 365.14020 181.9
[M]+ 344.16498 176.2
[M]- 344.16608 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.