CID 132282048

Jacobine n-oxide

Structural Information

Molecular Formula
C18H25NO7
SMILES
C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]
InChI
InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1
InChIKey
NKRQJWQYBNTAEV-SAJQNFQWSA-N
Compound name
(1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

367.16312 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17040 179.7
[M+Na]+ 390.15234 190.9
[M+NH4]+ 385.19694 189.8
[M+K]+ 406.12628 189.1
[M-H]- 366.15584 191.4
[M+Na-2H]- 388.13779 183.4
[M]+ 367.16257 185.9
[M]- 367.16367 185.9
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

patents stripe