CID 73061

Venenatine

Structural Information

Molecular Formula
C22H28N2O4
SMILES
COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3
InChI
InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1
InChIKey
WMMZYEBFJWWUJX-YCSGKXEJSA-N
Compound name
methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-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

7
References

11
Patents

384.2049 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 191.2
[M+Na]+ 407.19412 196.4
[M-H]- 383.19762 191.7
[M+NH4]+ 402.23872 204.3
[M+K]+ 423.16806 190.4
[M+H-H2O]+ 367.20216 182.5
[M+HCOO]- 429.20310 197.4
[M+CH3COO]- 443.21875 197.9
[M+Na-2H]- 405.17957 190.4
[M]+ 384.20435 187.9
[M]- 384.20545 187.9
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.