CID 6475760

4-[(z)-1-[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxycarbonyl-3-hydroxy-3-oxo-prop-1-enyl]-5,6,7-trihydroxy-1-methylene-isochromane-3-carboxylic acid

Structural Information

Molecular Formula
C42H32O27
SMILES
C=C1C2=CC(=C(C(=C2C(C(O1)C(=O)O)/C(=C/C(=O)O)/C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H32O27/c1-9-11-4-17(45)27(51)30(54)22(11)25(35(65-9)37(58)59)14(7-21(48)49)41(63)67-34-20-8-64-39(61)12-5-18(46)28(52)31(55)23(12)24-13(6-19(47)29(53)32(24)56)40(62)68-36(34)33(57)42(66-20)69-38(60)10-2-15(43)26(50)16(44)3-10/h2-7,20,25,33-36,42-47,50-57H,1,8H2,(H,48,49)(H,58,59)/b14-7-
InChIKey
FLUSVKPFFDWGGE-AUWJEWJLSA-N
Compound name
4-[(Z)-1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-methylidene-3,4-dihydroisochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

968.1131 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.12038 298.2
[M+Na]+ 991.10232 301.4
[M-H]- 967.10582 301.0
[M+NH4]+ 986.14692 300.6
[M+K]+ 1007.0763 291.5
[M+H-H2O]+ 951.11036 290.0
[M+HCOO]- 1013.1113 301.0
[M+CH3COO]- 1027.1270 303.3
[M+Na-2H]- 989.08777 321.8
[M]+ 968.11255 313.8
[M]- 968.11365 313.8
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.