CID 16401653

Aconine

Structural Information

Molecular Formula
C25H41NO9
SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
InChI
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKey
SQMGCPHFHQGPIF-UUKFDUHUSA-N
Compound name
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

281
Patents

499.27814 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.28542 212.4
[M+Na]+ 522.26736 217.0
[M-H]- 498.27086 207.4
[M+NH4]+ 517.31196 231.5
[M+K]+ 538.24130 213.1
[M+H-H2O]+ 482.27540 208.6
[M+HCOO]- 544.27634 207.4
[M+CH3COO]- 558.29199 240.6
[M+Na-2H]- 520.25281 212.8
[M]+ 499.27759 216.2
[M]- 499.27869 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe