CID 131752875

3'-(2'',3''-digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone

Structural Information

Molecular Formula
C42H32O25
SMILES
CC(=O)C1=C(C=C(C(=C1O)C2C(C(C3C(O2)COC(=O)C4=C(C(=C(C=C4C5=CC(=C(C(=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O
InChI
InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3
InChIKey
MSGAMBMKPONZHA-UHFFFAOYSA-N
Compound name
[13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(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
1
Annotation Hits

0
References

0
Patents

936.1233 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.13058 297.0
[M+Na]+ 959.11252 304.1
[M-H]- 935.11602 300.0
[M+NH4]+ 954.15712 300.5
[M+K]+ 975.08646 290.8
[M+H-H2O]+ 919.12056 286.3
[M+HCOO]- 981.12150 300.9
[M+CH3COO]- 995.13715 303.2
[M+Na-2H]- 957.09797 320.3
[M]+ 936.12275 315.6
[M]- 936.12385 315.6
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.