CID 75411897

3-o-[b-d-apiofuranosyl-(1-2)-[b-d-glucopyranosyl-(

Structural Information

Molecular Formula
C34H42O22
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O
InChI
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1
InChIKey
NVYWCFHFPXGDKS-CWKIFMPXSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
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 266.0
[M+Na]+ 825.20602 269.6
[M-H]- 801.20952 264.2
[M+NH4]+ 820.25062 267.9
[M+K]+ 841.17996 269.0
[M+H-H2O]+ 785.21406 262.8
[M+HCOO]- 847.21500 269.1
[M+CH3COO]- 861.23065 272.4
[M+Na-2H]- 823.19147 288.2
[M]+ 802.21625 272.6
[M]- 802.21735 272.6
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

patents stripe