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]+ 424.32100 210.9
[M+Na]+ 446.30294 214.7
[M-H]- 422.30644 214.3
[M+NH4]+ 441.34754 225.3
[M+K]+ 462.27688 207.4
[M+H-H2O]+ 406.31098 202.4
[M+HCOO]- 468.31192 214.5
[M+CH3COO]- 482.32757 216.4
[M+Na-2H]- 444.28839 203.7
[M]+ 423.31317 203.8
[M]- 423.31427 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.