CID 5487923

Ipuron

Structural Information

Molecular Formula
C20H20O11
SMILES
COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=CC(=C4O2)O)O
InChI
InChI=1S/C20H20O11/c1-28-7-4-10-14(16(25)13-8(22)2-3-9(23)19(13)29-10)11(5-7)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
InChIKey
CYNUMZCJGCZYTD-DIKOWXHZSA-N
Compound name
5,8-dihydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

436.10056 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10784 197.9
[M+Na]+ 459.08978 210.2
[M+NH4]+ 454.13438 200.9
[M+K]+ 475.06372 208.5
[M-H]- 435.09328 200.6
[M+Na-2H]- 457.07523 197.1
[M]+ 436.10001 200.1
[M]- 436.10111 200.1
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