CID 10627850

[(2r,3s,4s,5r,6s)-5-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C29H32O16
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
InChI
InChI=1S/C29H32O16/c1-12(31)40-9-21-23(35)24(36)25(45-28-26(37)29(38,10-30)11-41-28)27(44-21)42-14-6-16(33)22-17(34)8-19(43-20(22)7-14)13-3-4-18(39-2)15(32)5-13/h3-8,21,23-28,30,32-33,35-38H,9-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1
InChIKey
FGALOZIRMNCSRZ-MIKDDSNXSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.169 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17628 240.4
[M+Na]+ 659.15822 244.4
[M-H]- 635.16172 238.8
[M+NH4]+ 654.20282 242.4
[M+K]+ 675.13216 241.8
[M+H-H2O]+ 619.16626 231.8
[M+HCOO]- 681.16720 244.2
[M+CH3COO]- 695.18285 248.1
[M+Na-2H]- 657.14367 259.8
[M]+ 636.16845 250.1
[M]- 636.16955 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.