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
3
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]+ 594.19428 235.3
[M+Na]+ 616.17622 241.3
[M-H]- 592.17972 230.1
[M+NH4]+ 611.22082 237.9
[M+K]+ 632.15016 237.0
[M+H-H2O]+ 576.18426 228.7
[M+HCOO]- 638.18520 239.9
[M+CH3COO]- 652.20085 245.4
[M+Na-2H]- 614.16167 260.3
[M]+ 593.18645 257.0
[M]- 593.18755 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