CID 21668678

5-[[(2r,3r,4s,5r,6s)-5-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C33H38O19
SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
InChI
InChI=1S/C33H38O19/c1-32(44,9-20(37)38)10-21(39)47-11-19-23(40)25(42)28(52-31-29(43)33(45,12-34)13-48-31)30(50-19)51-27-24(41)22-17(36)7-16(46-2)8-18(22)49-26(27)14-3-5-15(35)6-4-14/h3-8,19,23,25,28-31,34-36,40,42-45H,9-13H2,1-2H3,(H,37,38)/t19-,23+,25+,28-,29+,30+,31+,32?,33-/m1/s1
InChIKey
XFTBRZGXKCHGKC-AZOHPAJYSA-N
Compound name
5-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.20074 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.20802 253.4
[M+Na]+ 761.18996 256.7
[M-H]- 737.19346 253.3
[M+NH4]+ 756.23456 255.4
[M+K]+ 777.16390 253.6
[M+H-H2O]+ 721.19800 244.4
[M+HCOO]- 783.19894 256.9
[M+CH3COO]- 797.21459 260.5
[M+Na-2H]- 759.17541 273.5
[M]+ 738.20019 263.1
[M]- 738.20129 263.1
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.