CID 3064579

Veratramine, n-butyl-, hydrochloride

Structural Information

Molecular Formula
C31H47NO2
SMILES
CCCCN1C[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/C31H47NO2/c1-6-7-14-32-18-19(2)15-29(34)30(32)21(4)24-10-11-25-26-9-8-22-16-23(33)12-13-31(22,5)28(26)17-27(25)20(24)3/h8,10-11,19,21,23,26,28-30,33-34H,6-7,9,12-18H2,1-5H3/t19-,21-,23-,26-,28-,29+,30-,31-/m0/s1
InChIKey
YDKGXGYHZNGVTB-HIFZRXEISA-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-butyl-5-methylpiperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.3607 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.367976 223.8
[M+Na]+ 488.349918 226.2
[M-H]- 464.353424 226.5
[M+NH4]+ 483.394523 236.4
[M+K]+ 504.323858 218.3
[M+H-H2O]+ 448.357960 214.8
[M+HCOO]- 510.358901 226.3
[M+CH3COO]- 524.374551 228.0
[M+Na-2H]- 486.335366 215.1
[M]+ 465.36015142 217.6
[M]- 465.36124858 217.6
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.