CID 21123504

5-[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-3,6,7-trimethoxychromen-4-one

Structural Information

Molecular Formula
C32H40O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C3C(=CC(=C2OC)OC)OC(=C(C3=O)OC)C4=CC(=C(C=C4)OC)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C32H40O17/c1-12-26(48-32-24(38)22(36)20(34)18(11-33)47-32)23(37)25(39)31(45-12)49-29-19-16(10-17(42-4)28(29)43-5)46-27(30(44-6)21(19)35)13-7-8-14(40-2)15(9-13)41-3/h7-10,12,18,20,22-26,31-34,36-39H,11H2,1-6H3/t12-,18+,20+,22-,23-,24+,25+,26-,31-,32-/m0/s1
InChIKey
PAJMMZMRJVANIH-UOXOWATRSA-N
Compound name
5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-3,6,7-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.22656 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.23384 256.5
[M+Na]+ 719.21578 260.8
[M-H]- 695.21928 253.2
[M+NH4]+ 714.26038 258.1
[M+K]+ 735.18972 253.3
[M+H-H2O]+ 679.22382 250.1
[M+HCOO]- 741.22476 259.7
[M+CH3COO]- 755.24041 263.3
[M+Na-2H]- 717.20123 280.0
[M]+ 696.22601 266.1
[M]- 696.22711 266.1
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.