CID 21626708

105330-55-0

Structural Information

Molecular Formula
C27H34O16
SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(25-13(32)6-11-12(31)4-10(30)5-15(11)39-25)3-16(14)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2/t13-,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
WEXDMQBFSBEMLP-NUWJVJKESA-N
Compound name
(2R,3S)-2-[3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

614.1847 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.19198 234.8
[M+Na]+ 637.17392 237.3
[M-H]- 613.17742 228.8
[M+NH4]+ 632.21852 235.4
[M+K]+ 653.14786 235.6
[M+H-H2O]+ 597.18196 227.8
[M+HCOO]- 659.18290 237.3
[M+CH3COO]- 673.19855 241.4
[M+Na-2H]- 635.15937 258.4
[M]+ 614.18415 240.5
[M]- 614.18525 240.5
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.