CID 75536026

Compound np-019110

Structural Information

Molecular Formula
C43H48O23
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O
InChI
InChI=1S/C43H48O23/c1-59-23-10-17(5-8-19(23)48)22-11-20(49)29-24(60-22)12-21(50)30(34(29)55)38-41(64-28(51)9-4-16-2-6-18(47)7-3-16)39(33(54)27(15-46)61-38)65-43-40(36(57)32(53)26(14-45)63-43)66-42-37(58)35(56)31(52)25(13-44)62-42/h2-12,25-27,31-33,35-48,50,52-58H,13-15H2,1H3/b9-4+
InChIKey
KGIKNRDXVXAZPV-RUDMXATFSA-N
Compound name
[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.25867 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.265946 288.8
[M+Na]+ 955.247888 293.1
[M-H]- 931.251394 288.3
[M+NH4]+ 950.292493 291.3
[M+K]+ 971.221828 288.0
[M+H-H2O]+ 915.255930 284.6
[M+HCOO]- 977.256871 292.0
[M+CH3COO]- 991.272521 294.7
[M+Na-2H]- 953.233336 315.7
[M]+ 932.25812142 302.5
[M]- 932.25921858 302.5
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.