CID 21630024

5-[(2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-chromen-8-yl]pyrrolidin-2-one

Structural Information

Molecular Formula
C25H29NO12
SMILES
C1CC(=O)NC1C2=C(C=C(C3=C2O[C@@H]([C@@H](C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O
InChI
InChI=1S/C25H29NO12/c27-8-17-20(33)21(34)22(35)25(37-17)36-16-6-10-13(29)7-15(31)19(11-2-4-18(32)26-11)24(10)38-23(16)9-1-3-12(28)14(30)5-9/h1,3,5,7,11,16-17,20-23,25,27-31,33-35H,2,4,6,8H2,(H,26,32)/t11?,16-,17-,20-,21-,22-,23-,25-/m1/s1
InChIKey
CJKRQCZVORIZCO-VWHNQVRASA-N
Compound name
5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.16895 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.17623 221.4
[M+Na]+ 558.15817 225.1
[M-H]- 534.16167 215.3
[M+NH4]+ 553.20277 222.1
[M+K]+ 574.13211 224.7
[M+H-H2O]+ 518.16621 210.0
[M+HCOO]- 580.16715 224.2
[M+CH3COO]- 594.18280 228.6
[M+Na-2H]- 556.14362 237.3
[M]+ 535.16840 226.9
[M]- 535.16950 226.9
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.