CID 14524534

128701-05-3

Structural Information

Molecular Formula
C21H26O10
SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)CC(=O)CC(C)O
InChI
InChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3
InChIKey
UCHJBTMJIHWPDI-UHFFFAOYSA-N
Compound name
5-(4-hydroxy-2-oxopentyl)-2-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1526 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15988 199.9
[M+Na]+ 461.14182 204.8
[M-H]- 437.14532 202.4
[M+NH4]+ 456.18642 204.3
[M+K]+ 477.11576 205.3
[M+H-H2O]+ 421.14986 191.9
[M+HCOO]- 483.15080 207.5
[M+CH3COO]- 497.16645 225.7
[M+Na-2H]- 459.12727 197.2
[M]+ 438.15205 203.5
[M]- 438.15315 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.