CID 73192

Norbergenin

Structural Information

Molecular Formula
C13H14O9
SMILES
C1=C2C(=C(C(=C1O)O)O)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC2=O
InChI
InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1
InChIKey
GDYGAIKPBLFCKR-YWQRSDGBSA-N
Compound name
(2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

56
Patents

314.06378 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07106 164.9
[M+Na]+ 337.05300 172.8
[M-H]- 313.05650 164.5
[M+NH4]+ 332.09760 175.4
[M+K]+ 353.02694 172.2
[M+H-H2O]+ 297.06104 159.4
[M+HCOO]- 359.06198 172.3
[M+CH3COO]- 373.07763 198.4
[M+Na-2H]- 335.03845 167.9
[M]+ 314.06323 164.7
[M]- 314.06433 164.7
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