CID 59053860

Bananin

Structural Information

Molecular Formula
C14H17NO8
SMILES
CC1=NC=C(C(=C1O)C23OC4(CC(O2)(CC(C4)(O3)O)O)O)CO
InChI
InChI=1S/C14H17NO8/c1-7-10(17)9(8(3-16)2-15-7)14-21-11(18)4-12(19,22-14)6-13(20,5-11)23-14/h2,16-20H,3-6H2,1H3
InChIKey
NKGNREWERBOCEP-UHFFFAOYSA-N
Compound name
3-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-2,4,10-trioxatricyclo[3.3.1.13,7]decane-1,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

74
Patents

327.09543 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10271 170.5
[M+Na]+ 350.08465 177.4
[M-H]- 326.08815 165.2
[M+NH4]+ 345.12925 188.9
[M+K]+ 366.05859 178.6
[M+H-H2O]+ 310.09269 162.5
[M+HCOO]- 372.09363 168.2
[M+CH3COO]- 386.10928 177.8
[M+Na-2H]- 348.07010 185.9
[M]+ 327.09488 177.6
[M]- 327.09598 177.6
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