CID 131752645

[3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-8-yl]-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] acetate

Structural Information

Molecular Formula
C51H38O30
SMILES
CC(=O)OC1COC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC1C4C5C(C6=C(C7C8=C(C(=C(C=C8C(=O)O4)O)O)OC7(C(C6=O)(O)O)O)C(=O)O5)C9=C(C=C(C1=C9OC(C(C1)O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(27)81-51(32,74)50(72,73)45(30)67/h2-3,5-8,23-24,29,32,39,41,43-44,53-66,72-74H,4,9H2,1H3
InChIKey
WHRSRDKZTDJREL-UHFFFAOYSA-N
Compound name
[3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1130.1448 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.1521 303.9
[M+Na]+ 1153.1340 314.9
[M-H]- 1129.1375 305.8
[M+NH4]+ 1148.1786 308.2
[M+K]+ 1169.1080 299.7
[M+H-H2O]+ 1113.1421 301.5
[M+HCOO]- 1175.1430 308.5
[M+CH3COO]- 1189.1587 310.2
[M+Na-2H]- 1151.1195 321.5
[M]+ 1130.1443 320.6
[M]- 1130.1453 320.6
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.