CID 86576204

(2s,3r,4r)-2-[[(2s,6r,7r,8s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-8-yl]oxy]-4-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C19H26O12
SMILES
C1[C@@H](OC2[C@H]([C@@H]([C@H](OC2O1)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C19H26O12/c20-4-11-13(24)14(31-18-16(25)19(26,6-21)7-28-18)15-17(30-11)27-5-12(29-15)8-1-2-9(22)10(23)3-8/h1-3,11-18,20-26H,4-7H2/t11-,12-,13-,14+,15?,16+,17?,18+,19-/m1/s1
InChIKey
IKEKCJVQZJFIPN-LCNBLJAMSA-N
Compound name
(2S,3R,4R)-2-[[(2S,6R,7R,8S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy]-4-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.14243 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14971 198.8
[M+Na]+ 469.13165 201.8
[M-H]- 445.13515 202.8
[M+NH4]+ 464.17625 202.2
[M+K]+ 485.10559 204.6
[M+H-H2O]+ 429.13969 193.3
[M+HCOO]- 491.14063 200.4
[M+CH3COO]- 505.15628 219.9
[M+Na-2H]- 467.11710 198.7
[M]+ 446.14188 199.0
[M]- 446.14298 199.0
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.