CID 8969

Yohimbine

Structural Information

Molecular Formula
C21H26N2O3
SMILES
COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
InChIKey
BLGXFZZNTVWLAY-SCYLSFHTSA-N
Compound name
methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

6859
References

20567
Patents

354.19434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 183.3
[M+Na]+ 377.18356 188.5
[M-H]- 353.18706 183.8
[M+NH4]+ 372.22816 197.6
[M+K]+ 393.15750 181.8
[M+H-H2O]+ 337.19160 174.7
[M+HCOO]- 399.19254 189.9
[M+CH3COO]- 413.20819 190.4
[M+Na-2H]- 375.16901 183.5
[M]+ 354.19379 177.9
[M]- 354.19489 177.9
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.