CID 14284578

Assamicain a

Structural Information

Molecular Formula
C44H36O22
SMILES
C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C(=C3)O)O)O)C(CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2
InChIKey
SKYSKYXPHIEIOH-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-8-[2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

916.1698 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.17708 279.6
[M+Na]+ 939.15902 288.7
[M-H]- 915.16252 284.9
[M+NH4]+ 934.20362 284.7
[M+K]+ 955.13296 278.5
[M+H-H2O]+ 899.16706 267.1
[M+HCOO]- 961.16800 285.4
[M+CH3COO]- 975.18365 288.1
[M+Na-2H]- 937.14447 305.9
[M]+ 916.16925 304.7
[M]- 916.17035 304.7
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