CID 154809467

60778-00-9

Structural Information

Molecular Formula
C34H42O22
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)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)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(56-34-29(48)25(44)21(40)17(8-36)54-34)23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)26(45)22(41)18(55-33)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34+/m1/s1
InChIKey
CZEPGRFOSIXBAN-JVZAQKPVSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.2168 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.22408 266.0
[M+Na]+ 825.20602 269.0
[M-H]- 801.20952 262.5
[M+NH4]+ 820.25062 267.4
[M+K]+ 841.17996 266.3
[M+H-H2O]+ 785.21406 263.5
[M+HCOO]- 847.21500 268.7
[M+CH3COO]- 861.23065 272.0
[M+Na-2H]- 823.19147 291.9
[M]+ 802.21625 273.5
[M]- 802.21735 273.5
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.