CID 44258340

Schembl27993101

Structural Information

Molecular Formula
C22H22O8
SMILES
CC1C(C(CC(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)O)O
InChI
InChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3
InChIKey
RUTGHCUXABPJTJ-UHFFFAOYSA-N
Compound name
8-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

414.13147 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 197.6
[M+Na]+ 437.12069 205.6
[M-H]- 413.12419 205.5
[M+NH4]+ 432.16529 203.9
[M+K]+ 453.09463 204.3
[M+H-H2O]+ 397.12873 188.3
[M+HCOO]- 459.12967 209.1
[M+CH3COO]- 473.14532 221.9
[M+Na-2H]- 435.10614 197.7
[M]+ 414.13092 200.0
[M]- 414.13202 200.0
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