CID 21123509

3-[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromene-4,5,7-triol

Structural Information

Molecular Formula
C27H34O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H34O17/c1-7-23(43-27-21(38)19(36)17(34)14(6-28)42-27)20(37)22(39)26(40-7)44-25-18(35)15-10(30)4-9(29)5-13(15)41-24(25)8-2-11(31)16(33)12(32)3-8/h2-5,7,14,17-39H,6H2,1H3/t7-,14+,17+,18?,19-,20-,21+,22+,23-,24?,25?,26-,27-/m0/s1
InChIKey
LTQCWUJVAPKOBF-FBMUITDMSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.1796 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.18688 235.7
[M+Na]+ 653.16882 238.6
[M-H]- 629.17232 230.2
[M+NH4]+ 648.21342 236.6
[M+K]+ 669.14276 236.7
[M+H-H2O]+ 613.17686 230.0
[M+HCOO]- 675.17780 238.5
[M+CH3COO]- 689.19345 242.6
[M+Na-2H]- 651.15427 260.3
[M]+ 630.17905 241.6
[M]- 630.18015 241.6
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.