CID 71300680

N-methylveratramine methiodide

Structural Information

Molecular Formula
C29H44NO2
SMILES
C[C@H]1C[C@H](C([N+](C1)(C)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/C29H44NO2/c1-17-13-27(32)28(30(5,6)16-17)19(3)22-9-10-23-24-8-7-20-14-21(31)11-12-29(20,4)26(24)15-25(23)18(22)2/h7,9-10,17,19,21,24,26-28,31-32H,8,11-16H2,1-6H3/q+1/t17-,19-,21-,24-,26-,27+,28?,29-/m0/s1
InChIKey
VOPSPJAUHJHNTC-ANNNLMFLSA-N
Compound name
(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]-1,1,5-trimethylpiperidin-1-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.33722 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.34450 214.3
[M+Na]+ 461.32644 218.4
[M-H]- 437.32994 218.0
[M+NH4]+ 456.37104 230.0
[M+K]+ 477.30038 205.3
[M+H-H2O]+ 421.33448 208.3
[M+HCOO]- 483.33542 217.0
[M+CH3COO]- 497.35107 226.8
[M+Na-2H]- 459.31189 210.2
[M]+ 438.33667 206.3
[M]- 438.33777 206.3
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.