CID 16130428

[(6-carboxy-2,3,4-trihydroxy-phenoxy)-pentahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]-hexahydroxy-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C48H32O32
SMILES
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)O)O)O)C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)C(=O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)44(70)77-22-8-75-45(71)13-7-21(76-38-14(42(66)67)6-20(54)31(59)37(38)65)32(60)36(64)26(13)25-10(3-17(51)30(58)35(25)63)46(72)78-39(22)40-41(43(68)69)80-48(74)12-5-19(53)29(57)34(62)24(12)23-11(47(73)79-40)4-18(52)28(56)33(23)61/h1-7,22,39-41,49-65H,8H2,(H,66,67)(H,68,69)
InChIKey
DJYGJCGULKJOGJ-UHFFFAOYSA-N
Compound name
11-[17-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,4,5,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1120.0876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.0949 323.2
[M+Na]+ 1143.0768 332.6
[M-H]- 1119.0803 329.2
[M+NH4]+ 1138.1214 327.3
[M+K]+ 1159.0508 314.1
[M+H-H2O]+ 1103.0849 312.4
[M+HCOO]- 1165.0858 327.0
[M+CH3COO]- 1179.1015 328.5
[M+Na-2H]- 1141.0623 346.1
[M]+ 1120.0871 339.5
[M]- 1120.0881 339.5
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.