CID 102276943

3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C30H32O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C30H32O18/c1-10-23(38)25(40)27(42)29(44-10)48-28-26(41)24(39)19(9-43-21(37)8-20(35)36)47-30(28)45-12-5-15(33)22-16(34)7-17(46-18(22)6-12)11-2-3-13(31)14(32)4-11/h2-7,10,19,23-33,38-42H,8-9H2,1H3,(H,35,36)/t10-,19+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
InChIKey
UUKXVBWTTCUSCK-WMMBSNTCSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.1589 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.16618 248.7
[M+Na]+ 703.14812 251.2
[M-H]- 679.15162 246.3
[M+NH4]+ 698.19272 250.1
[M+K]+ 719.12206 246.4
[M+H-H2O]+ 663.15616 240.9
[M+HCOO]- 725.15710 251.8
[M+CH3COO]- 739.17275 255.5
[M+Na-2H]- 701.13357 272.5
[M]+ 680.15835 260.0
[M]- 680.15945 260.0
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.