CID 101029603

(2r,3r,4r,5r,6s)-2-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C33H41O20
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-10-21(38)25(42)28(45)31(49-10)48-9-20-24(41)26(43)30(53-32-27(44)23(40)16(37)8-47-32)33(52-20)51-19-7-13-14(35)5-12(34)6-17(13)50-29(19)11-3-15(36)22(39)18(4-11)46-2/h3-7,10,16,20-21,23-28,30-33,37-38,40-45H,8-9H2,1-2H3,(H3-,34,35,36,39)/p+1/t10-,16+,20+,21-,23-,24+,25+,26-,27+,28+,30+,31+,32-,33+/m0/s1
InChIKey
WIRDGPKKXIGASY-DZHPYKGLSA-O
Compound name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.2191 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.22638 258.3
[M+Na]+ 780.20832 263.5
[M-H]- 756.21182 254.1
[M+NH4]+ 775.25292 261.2
[M+K]+ 796.18226 260.4
[M+H-H2O]+ 740.21636 256.5
[M+HCOO]- 802.21730 262.5
[M+CH3COO]- 816.23295 266.0
[M+Na-2H]- 778.19377 286.4
[M]+ 757.21855 279.0
[M]- 757.21965 279.0
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

No patent data available for this compound.