CID 442679

Eugeniin

Structural Information

Molecular Formula
C41H30O26
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
InChIKey
JCGHAEBIBSEQAD-UUUCSUBKSA-N
Compound name
[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

445
Patents

938.10254 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.10982 296.1
[M+Na]+ 961.09176 302.6
[M-H]- 937.09526 298.9
[M+NH4]+ 956.13636 299.3
[M+K]+ 977.06570 289.8
[M+H-H2O]+ 921.09980 285.1
[M+HCOO]- 983.10074 299.7
[M+CH3COO]- 997.11639 302.1
[M+Na-2H]- 959.07721 318.6
[M]+ 938.10199 313.1
[M]- 938.10309 313.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe