CID 101992370

3-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C29H31O19
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C29H30O19/c30-10-3-12(31)11-5-17(26(45-16(11)4-10)9-1-13(32)21(38)14(33)2-9)46-29-27(48-28-25(42)22(39)15(34)7-44-28)24(41)23(40)18(47-29)8-43-20(37)6-19(35)36/h1-5,15,18,22-25,27-29,34,39-42H,6-8H2,(H5-,30,31,32,33,35,36,38)/p+1/t15-,18-,22+,23-,24+,25-,27-,28+,29-/m1/s1
InChIKey
QYSFQBVCEXFFIK-PGEYPVAQSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.14594 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.15322 244.7
[M+Na]+ 706.13516 249.0
[M-H]- 682.13866 241.7
[M+NH4]+ 701.17976 247.4
[M+K]+ 722.10910 245.0
[M+H-H2O]+ 666.14320 238.7
[M+HCOO]- 728.14414 249.1
[M+CH3COO]- 742.15979 252.8
[M+Na-2H]- 704.12061 270.8
[M]+ 683.14539 266.9
[M]- 683.14649 266.9
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.