CID 131753129

154524-52-4

Structural Information

Molecular Formula
C49H38O28
SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI
InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2
InChIKey
CAHWVGJOCMGFBC-UHFFFAOYSA-N
Compound name
10-[11-[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-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-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

1074.1549 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.1622 312.2
[M+Na]+ 1097.1441 323.0
[M-H]- 1073.1476 315.1
[M+NH4]+ 1092.1887 316.6
[M+K]+ 1113.1181 306.6
[M+H-H2O]+ 1057.1522 304.6
[M+HCOO]- 1119.1531 316.6
[M+CH3COO]- 1133.1688 318.3
[M+Na-2H]- 1095.1296 335.9
[M]+ 1074.1544 331.9
[M]- 1074.1554 331.9
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

patents stripe