CID 131751204

Theacitrin c

Structural Information

Molecular Formula
C44H32O22
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5(C=C(C(=O)C(=C5C4=O)O)O)C6C(CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
InChI
InChI=1S/C44H32O22/c45-15-5-20(47)17-9-29(65-41(60)13-1-22(49)33(55)23(50)2-13)37(63-27(17)7-15)19-11-31(54)44(62)38(19)43(12-26(53)35(57)36(58)32(43)39(44)59)40-30(10-18-21(48)6-16(46)8-28(18)64-40)66-42(61)14-3-24(51)34(56)25(52)4-14/h1-8,11-12,29-30,37-38,40,45-53,55-56,58,62H,9-10H2
InChIKey
QEYQVVWKYDOOSW-UHFFFAOYSA-N
Compound name
[2-[8a-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,7-trihydroxy-3,4,6-trioxo-8bH-cyclopenta[a]inden-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

912.13855 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.14583 287.3
[M+Na]+ 935.12777 295.6
[M-H]- 911.13127 291.6
[M+NH4]+ 930.17237 292.2
[M+K]+ 951.10171 292.7
[M+H-H2O]+ 895.13581 279.0
[M+HCOO]- 957.13675 292.7
[M+CH3COO]- 971.15240 295.2
[M+Na-2H]- 933.11322 304.3
[M]+ 912.13800 306.9
[M]- 912.13910 306.9
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

No patent data available for this compound.