CID 131753196

Irisolidone 7-o-glucuronide

Structural Information

Molecular Formula
C23H22O12
SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)11-8-33-12-7-13(20(32-2)16(25)14(12)15(11)24)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1
InChIKey
IOKMQETVPIUDOP-VLXBDIDVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

490.1111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 210.3
[M+Na]+ 513.10032 221.6
[M+NH4]+ 508.14492 211.9
[M+K]+ 529.07426 220.8
[M-H]- 489.10382 213.9
[M+Na-2H]- 511.08577 210.4
[M]+ 490.11055 212.5
[M]- 490.11165 212.5
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