CID 101707601

(2s,3r,4r,5r,6r)-2-methyl-6-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C35H45O21
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)OC)O)O)O)O)O)O
InChI
InChI=1S/C35H44O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h4-8,11,20-22,24-31,33-36,38,40-47H,9-10H2,1-3H3,(H-,37,39)/p+1/t11-,20+,21+,22-,24+,25+,26+,27-,28-,29+,30+,31+,33+,34+,35+/m0/s1
InChIKey
JCSRMPOVJLVJEB-GOVLGSBFSA-O
Compound name
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.24536 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.25264 265.8
[M+Na]+ 824.23458 271.2
[M-H]- 800.23808 262.1
[M+NH4]+ 819.27918 268.8
[M+K]+ 840.20852 267.3
[M+H-H2O]+ 784.24262 264.5
[M+HCOO]- 846.24356 270.0
[M+CH3COO]- 860.25921 273.2
[M+Na-2H]- 822.22003 294.4
[M]+ 801.24481 286.3
[M]- 801.24591 286.3
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.