CID 74978176

75213-00-2

Structural Information

Molecular Formula
C39H50O26
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36-47,49-56H,7-9H2,1H3
InChIKey
OMIUWTZERGHBER-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

934.25903 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.26631 284.7
[M+Na]+ 957.24825 288.1
[M-H]- 933.25175 282.7
[M+NH4]+ 952.29285 286.8
[M+K]+ 973.22219 286.2
[M+H-H2O]+ 917.25629 286.4
[M+HCOO]- 979.25723 287.5
[M+CH3COO]- 993.27288 290.2
[M+Na-2H]- 955.23370 313.4
[M]+ 934.25848 292.4
[M]- 934.25958 292.4
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

patents stripe