CID 102276932

3-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C30H33O18
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C30H32O18/c31-9-18-22(38)24(40)26(42)29(46-18)48-28-25(41)23(39)19(10-43-21(37)8-20(35)36)47-30(28)45-17-7-14-15(34)5-13(33)6-16(14)44-27(17)11-1-3-12(32)4-2-11/h1-7,18-19,22-26,28-31,38-42H,8-10H2,(H3-,32,33,34,35,36)/p+1/t18-,19-,22-,23-,24+,25+,26-,28-,29+,30-/m1/s1
InChIKey
XTJQZPLDJBNHHN-LSVVKEMMSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.1667 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.17398 246.4
[M+Na]+ 704.15592 250.7
[M-H]- 680.15942 243.2
[M+NH4]+ 699.20052 249.0
[M+K]+ 720.12986 246.3
[M+H-H2O]+ 664.16396 239.7
[M+HCOO]- 726.16490 250.7
[M+CH3COO]- 740.18055 254.4
[M+Na-2H]- 702.14137 272.1
[M]+ 681.16615 269.1
[M]- 681.16725 269.1
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.