CID 16130427

Hippophaenin a

Structural Information

Molecular Formula
C41H28O27
SMILES
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)37(59)65-19-7-64-38(60)9-3-15(44)25(49)29(53)20(9)21-10(4-16(45)26(50)30(21)54)39(61)66-33(19)34-35(36(57)58)68-41(63)12-6-18(47)28(52)32(56)23(12)22-11(40(62)67-34)5-17(46)27(51)31(22)55/h1-6,19,33-35,42-56H,7H2,(H,57,58)
InChIKey
RBCBWTZJWLFGTN-UHFFFAOYSA-N
Compound name
11-[3,4,5,17,18,19-hexahydroxy-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

952.0818 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.08908 303.2
[M+Na]+ 975.07102 311.0
[M-H]- 951.07452 305.2
[M+NH4]+ 970.11562 306.1
[M+K]+ 991.04496 293.7
[M+H-H2O]+ 935.07906 291.5
[M+HCOO]- 997.08000 306.3
[M+CH3COO]- 1011.0957 308.5
[M+Na-2H]- 973.05647 324.1
[M]+ 952.08125 318.4
[M]- 952.08235 318.4
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

No patent data available for this compound.