CID 201978

7198-11-0

Structural Information

Molecular Formula
C48H68O22
SMILES
CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3C(CC4=C(C3=O)C(=C5C(=C4)C=C(C(=C5O)C)OC6CC(C(C(O6)C)OC(=O)C)OC7CC(C(C(O7)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)O)O
InChI
InChI=1S/C48H68O22/c1-17-29(67-34-16-31(46(22(6)65-34)66-23(7)50)69-33-14-28(52)45(60-8)21(5)64-33)12-25-10-24-11-26(47(61-9)44(59)39(54)18(2)49)48(43(58)37(24)42(57)36(25)38(17)53)70-35-15-30(41(56)20(4)63-35)68-32-13-27(51)40(55)19(3)62-32/h10,12,18-22,26-28,30-35,39-41,45-49,51-57H,11,13-16H2,1-9H3
InChIKey
GFNBGDMLFDVPCB-UHFFFAOYSA-N
Compound name
[6-[[7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.4202 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.42748 312.8
[M+Na]+ 1019.4094 313.0
[M-H]- 995.41292 312.8
[M+NH4]+ 1014.4540 314.2
[M+K]+ 1035.3834 307.4
[M+H-H2O]+ 979.41746 307.8
[M+HCOO]- 1041.4184 314.5
[M+CH3COO]- 1055.4341 316.6
[M+Na-2H]- 1017.3949 342.3
[M]+ 996.41965 326.9
[M]- 996.42075 326.9
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

No patent data available for this compound.