CID 101422356

(2s,3r,4r,5r,6s)-2-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C27H31O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-10-19(32)21(34)23(36)26(37-10)41-25-22(35)20(33)18(9-28)40-27(25)39-17-8-14-15(31)6-13(30)7-16(14)38-24(17)11-2-4-12(29)5-3-11/h2-8,10,18-23,25-28,32-36H,9H2,1H3,(H2-,29,30,31)/p+1/t10-,18+,19-,20+,21+,22-,23+,25+,26-,27+/m0/s1
InChIKey
LOTQYUGZMRODMN-VWCPXPPMSA-O
Compound name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.1714 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.17868 232.6
[M+Na]+ 602.16062 238.6
[M-H]- 578.16412 227.4
[M+NH4]+ 597.20522 235.3
[M+K]+ 618.13456 234.5
[M+H-H2O]+ 562.16866 226.1
[M+HCOO]- 624.16960 237.3
[M+CH3COO]- 638.18525 242.7
[M+Na-2H]- 600.14607 257.5
[M]+ 579.17085 254.3
[M]- 579.17195 254.3
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.