CID 100979963

(2r,3r,4r,5r,6s)-2-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C34H43O21
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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10-,19+,20+,21-,23+,24+,25+,26-,27-,28+,29+,30+,32+,33+,34+/m0/s1
InChIKey
MPTHMSBOMBFQPY-UUFGEYTLSA-O
Compound name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.2297 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.23698 261.8
[M+Na]+ 810.21892 267.2
[M-H]- 786.22242 257.9
[M+NH4]+ 805.26352 264.7
[M+K]+ 826.19286 263.9
[M+H-H2O]+ 770.22696 260.6
[M+HCOO]- 832.22790 266.0
[M+CH3COO]- 846.24355 269.4
[M+Na-2H]- 808.20437 290.4
[M]+ 787.22915 282.1
[M]- 787.23025 282.1
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.