CID 156713

76532-04-2

Structural Information

Molecular Formula
C21H24O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C21H24O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,16-30H,1H3/t6-,14-,16?,17+,18+,19?,20?,21-/m0/s1
InChIKey
FSGNSYZESMMQHF-WWNVCBLISA-N
Compound name
3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.12677 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.13405 208.6
[M+Na]+ 491.11599 213.3
[M-H]- 467.11949 210.1
[M+NH4]+ 486.16059 209.3
[M+K]+ 507.08993 214.2
[M+H-H2O]+ 451.12403 200.0
[M+HCOO]- 513.12497 210.0
[M+CH3COO]- 527.14062 228.2
[M+Na-2H]- 489.10144 232.4
[M]+ 468.12622 207.8
[M]- 468.12732 207.8
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.