CID 12302037

Brassicoside

Structural Information

Molecular Formula
C34H42O22
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI
InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3
InChIKey
GFXVHGLRIICEQY-UHFFFAOYSA-N
Compound name
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

802.2168 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.22408 264.8
[M+Na]+ 825.20602 265.2
[M+NH4]+ 820.25062 265.2
[M+K]+ 841.17996 272.2
[M-H]- 801.20952 259.5
[M+Na-2H]- 823.19147 287.3
[M]+ 802.21625 263.7
[M]- 802.21735 263.7
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.