CID 101696908

2-(3,4,5-trihydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol

Structural Information

Molecular Formula
C27H31O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C(=C(C4=C3)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c1-7-16(31)21(36)23(38)26(41-7)40-6-15-20(35)22(37)24(39)27(44-15)43-14-4-9-13(5-12(30)19(34)17(9)32)42-25(14)8-2-10(28)18(33)11(29)3-8/h2-5,7,15-16,20-24,26-27,31,35-39H,6H2,1H3,(H5-,28,29,30,32,33,34)/p+1/t7-,15+,16-,20+,21+,22-,23+,24+,26+,27+/m0/s1
InChIKey
ROXHSXZJNQVAKD-SFOXAOHTSA-O
Compound name
2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.1561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.16338 234.7
[M+Na]+ 650.14532 240.8
[M-H]- 626.14882 230.1
[M+NH4]+ 645.18992 237.7
[M+K]+ 666.11926 237.2
[M+H-H2O]+ 610.15336 230.4
[M+HCOO]- 672.15430 239.5
[M+CH3COO]- 686.16995 243.5
[M+Na-2H]- 648.13077 261.1
[M]+ 627.15555 255.5
[M]- 627.15665 255.5
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.