CID 165417

Sceleratine

Structural Information

Molecular Formula
C18H27NO7
SMILES
C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
InChI
InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
InChIKey
KWEQCWXCFQWUQU-AUBWXPIGSA-N
Compound name
(1R,6R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.17874 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18602 180.6
[M+Na]+ 392.16796 186.5
[M+NH4]+ 387.21256 186.6
[M+K]+ 408.14190 185.0
[M-H]- 368.17146 180.3
[M+Na-2H]- 390.15341 178.4
[M]+ 369.17819 180.9
[M]- 369.17929 180.9
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

No patent data available for this compound.