CID 102075243

3-[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

Structural Information

Molecular Formula
C34H42O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC)O)C5=CC(=C(C=C5)OC)O)C)O)O)O
InChI
InChI=1S/C34H42O15/c1-13(2)7-9-17-21(44-6)12-19(36)22-24(38)32(30(47-31(17)22)16-8-10-20(43-5)18(35)11-16)49-34-28(42)26(40)29(15(4)46-34)48-33-27(41)25(39)23(37)14(3)45-33/h7-8,10-12,14-15,23,25-29,33-37,39-42H,9H2,1-6H3/t14-,15-,23-,25+,26-,27+,28+,29-,33-,34-/m0/s1
InChIKey
NSBMHMYRKNRGCQ-LZWAGGJNSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.2524 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.25968 255.0
[M+Na]+ 713.24162 259.6
[M-H]- 689.24512 252.5
[M+NH4]+ 708.28622 257.0
[M+K]+ 729.21556 252.3
[M+H-H2O]+ 673.24966 247.7
[M+HCOO]- 735.25060 258.6
[M+CH3COO]- 749.26625 262.2
[M+Na-2H]- 711.22707 280.2
[M]+ 690.25185 268.3
[M]- 690.25295 268.3
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.