CID 3065000

Veratramine, n-pentyl-, hydrochloride

Structural Information

Molecular Formula
C32H49NO2
SMILES
CCCCCN1C[C@H](C[C@H]([C@@H]1[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)C
InChI
InChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1
InChIKey
OIFZIJMZIWIUGS-GIVLTJSTSA-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]-5-methyl-1-pentylpiperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

479.37634 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.38362 228.1
[M+Na]+ 502.36556 230.0
[M-H]- 478.36906 230.5
[M+NH4]+ 497.41016 240.0
[M+K]+ 518.33950 221.9
[M+H-H2O]+ 462.37360 218.8
[M+HCOO]- 524.37454 230.2
[M+CH3COO]- 538.39019 231.8
[M+Na-2H]- 500.35101 218.8
[M]+ 479.37579 222.1
[M]- 479.37689 222.1
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

patents stripe