CID 21120622

7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-15-18(33)21(36)23(38)26(41-15)43-25-22(37)19(34)16(8-29)42-27(25)40-14-6-12(32)17-11(31)5-13(39-24(17)20(14)35)9-1-3-10(30)4-2-9/h1-6,15-16,18-19,21-23,25-30,32-38H,7-8H2/t15-,16-,18-,19-,21-,22+,23-,25-,26+,27-/m1/s1
InChIKey
PTKNECMMKRDZEG-XRWVYELWSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 235.3
[M+Na]+ 633.14262 238.9
[M-H]- 609.14612 230.6
[M+NH4]+ 628.18722 236.6
[M+K]+ 649.11656 235.6
[M+H-H2O]+ 593.15066 228.2
[M+HCOO]- 655.15160 238.5
[M+CH3COO]- 669.16725 242.6
[M+Na-2H]- 631.12807 258.3
[M]+ 610.15285 244.0
[M]- 610.15395 244.0
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.