CID 3065139

Veratramine, n-methyl-, hydrochloride

Structural Information

Molecular Formula
C28H41NO2
SMILES
C[C@H]1C[C@H]([C@@H](N(C1)C)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
InChI
InChI=1S/C28H41NO2/c1-16-12-26(31)27(29(5)15-16)18(3)21-8-9-22-23-7-6-19-13-20(30)10-11-28(19,4)25(23)14-24(22)17(21)2/h6,8-9,16,18,20,23,25-27,30-31H,7,10-15H2,1-5H3/t16-,18-,20-,23-,25-,26+,27-,28-/m0/s1
InChIKey
UNZSOGQGXNGZOJ-SRPHTKJMSA-N
Compound name
(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-1,5-dimethylpiperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.31372 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.320996 210.9
[M+Na]+ 446.302938 214.7
[M-H]- 422.306444 214.3
[M+NH4]+ 441.347543 225.3
[M+K]+ 462.276878 207.4
[M+H-H2O]+ 406.310980 202.4
[M+HCOO]- 468.311921 214.5
[M+CH3COO]- 482.327571 216.4
[M+Na-2H]- 444.288386 203.7
[M]+ 423.31317142 203.8
[M]- 423.31426858 203.8
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.