CID 49767728

18-omethyllycoctonine

Structural Information

Molecular Formula
C26H43NO7
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@](C31)([C@]5(C[C@@H](C6CC4C5[C@H]6OC)OC)O)O)OC)OC)COC
InChI
InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14?,15?,16-,17-,18?,19-,20+,21-,22?,23-,24+,25-,26-/m0/s1
InChIKey
FYNCELMSVIDJLX-UPEGSBNPSA-N
Compound name
(1S,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.30396 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.31124 210.8
[M+Na]+ 504.29318 215.1
[M-H]- 480.29668 209.0
[M+NH4]+ 499.33778 232.3
[M+K]+ 520.26712 210.7
[M+H-H2O]+ 464.30122 204.1
[M+HCOO]- 526.30216 209.9
[M+CH3COO]- 540.31781 241.0
[M+Na-2H]- 502.27863 210.7
[M]+ 481.30341 215.3
[M]- 481.30451 215.3
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.