CID 3056834

Yohimbic acid, ethyl ester

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCOC(=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/C22H28N2O3/c1-2-27-22(26)20-16-11-18-21-15(14-5-3-4-6-17(14)23-21)9-10-24(18)12-13(16)7-8-19(20)25/h3-6,13,16,18-20,23,25H,2,7-12H2,1H3/t13-,16-,18-,19-,20+/m0/s1
InChIKey
ZYVPSCRTENVKPN-ZQCVIMGFSA-N
Compound name
ethyl (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
1
Annotation Hits

0
References

0
Patents

368.21 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 187.7
[M+Na]+ 391.19922 192.4
[M-H]- 367.20272 188.0
[M+NH4]+ 386.24382 201.4
[M+K]+ 407.17316 185.5
[M+H-H2O]+ 351.20726 178.9
[M+HCOO]- 413.20820 193.9
[M+CH3COO]- 427.22385 194.4
[M+Na-2H]- 389.18467 187.4
[M]+ 368.20945 182.6
[M]- 368.21055 182.6
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.