CID 6602259

3-beta,20-alpha-yohimban-16-beta-carboxylic acid, 11,17-alpha-dimethoxy-18-beta-oxo-, methyl ester, oxime, hydrochloride

Structural Information

Molecular Formula
C23H29N3O5
SMILES
CO[C@@H]\1[C@H]([C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C/C1=N/O)C5=C(N4)C=C(C=C5)OC)C(=O)OC
InChI
InChI=1S/C23H29N3O5/c1-29-13-4-5-14-15-6-7-26-11-12-8-18(25-28)22(30-2)20(23(27)31-3)16(12)10-19(26)21(15)24-17(14)9-13/h4-5,9,12,16,19-20,22,24,28H,6-8,10-11H2,1-3H3/b25-18-/t12-,16+,19-,20+,22+/m1/s1
InChIKey
IVOURSSCVIOXLI-MXPQFVGVSA-N
Compound name
methyl (1R,15S,17Z,18R,19S,20S)-17-hydroxyimino-6,18-dimethoxy-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.21072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21800 199.1
[M+Na]+ 450.19994 204.2
[M-H]- 426.20344 201.0
[M+NH4]+ 445.24454 210.9
[M+K]+ 466.17388 199.4
[M+H-H2O]+ 410.20798 190.1
[M+HCOO]- 472.20892 207.7
[M+CH3COO]- 486.22457 205.8
[M+Na-2H]- 448.18539 199.0
[M]+ 427.21017 198.4
[M]- 427.21127 198.4
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.