CID 156022365

Acomonine hydrochloride

Structural Information

Molecular Formula
C25H41NO7
SMILES
CCN1CC2(CCC(C34[C@@H]2[C@@H](C([C@H]31)(C5(C[C@@H]([C@H]6C[C@@H]4C5(C6)OC)OC)O)O)OC)O)COC
InChI
InChI=1S/C25H41NO7/c1-6-26-12-21(13-30-2)8-7-17(27)24-16-9-14-10-22(16,33-5)23(28,11-15(14)31-3)25(29,20(24)26)19(32-4)18(21)24/h14-20,27-29H,6-13H2,1-5H3/t14-,15-,16+,17?,18+,19-,20-,21?,22?,23?,24?,25?/m0/s1
InChIKey
XPCOEILYKJNOBD-KMJWZQSWSA-N
Compound name
(2S,5S,6S,10S,17R,18S)-11-ethyl-3,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.2883 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.29558 207.0
[M+Na]+ 490.27752 212.3
[M-H]- 466.28102 204.3
[M+NH4]+ 485.32212 230.2
[M+K]+ 506.25146 207.1
[M+H-H2O]+ 450.28556 200.5
[M+HCOO]- 512.28650 205.2
[M+CH3COO]- 526.30215 212.2
[M+Na-2H]- 488.26297 208.9
[M]+ 467.28775 210.2
[M]- 467.28885 210.2
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.