CID 101641678

142449-93-2

Structural Information

Molecular Formula
C26H28O17
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C26H28O17/c27-5-14-18(35)20(37)24(43-25-21(38)17(34)12(32)6-39-25)26(41-14)42-23-19(36)15-9(29)3-8(28)4-13(15)40-22(23)7-1-10(30)16(33)11(31)2-7/h1-4,12,14,17-18,20-21,24-35,37-38H,5-6H2/t12-,14-,17+,18-,20+,21-,24-,25+,26+/m1/s1
InChIKey
MMKMIFKDPPAMLJ-JWYZLBFDSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1326 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.13988 233.6
[M+Na]+ 635.12182 237.2
[M-H]- 611.12532 229.1
[M+NH4]+ 630.16642 234.9
[M+K]+ 651.09576 234.2
[M+H-H2O]+ 595.12986 227.3
[M+HCOO]- 657.13080 236.9
[M+CH3COO]- 671.14645 241.0
[M+Na-2H]- 633.10727 256.9
[M]+ 612.13205 241.8
[M]- 612.13315 241.8
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.