CID 25087702

Baohuoside v

Structural Information

Molecular Formula
C38H48O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
InChI
InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3/t14-,15-,21+,23-,24-,25+,27+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
InChIKey
ABEPLDYBWOKMCT-KUBBBFTRSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.279 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.28628 271.4
[M+Na]+ 831.26822 274.9
[M-H]- 807.27172 269.0
[M+NH4]+ 826.31282 273.4
[M+K]+ 847.24216 270.5
[M+H-H2O]+ 791.27626 267.6
[M+HCOO]- 853.27720 274.5
[M+CH3COO]- 867.29285 277.7
[M+Na-2H]- 829.25367 298.8
[M]+ 808.27845 283.7
[M]- 808.27955 283.7
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.