CID 131751477

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

Structural Information

Molecular Formula
C28H33O14
SMILES
C[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[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)CO)O)O
InChI
InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1
InChIKey
MJCMQFQZXCYZOU-ZKUUPHCGSA-O
Compound name
3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromenylium-5,7-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

593.187 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.194276 235.3
[M+Na]+ 616.176218 241.3
[M-H]- 592.179724 230.1
[M+NH4]+ 611.220823 237.9
[M+K]+ 632.150158 237.0
[M+H-H2O]+ 576.184260 228.7
[M+HCOO]- 638.185201 239.9
[M+CH3COO]- 652.200851 245.4
[M+Na-2H]- 614.161666 260.3
[M]+ 593.18645142 257.0
[M]- 593.18754858 257.0
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

patents stripe