CID 85229862

Gladiatoside a1

Structural Information

Molecular Formula
C47H56O26
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)OC(=O)C6=CC=CC=C6OC)O)O)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H56O26/c1-16-28(51)32(55)36(59)44(65-16)64-15-26-30(53)34(57)42(73-46-37(60)33(56)29(52)25(14-48)69-46)47(70-26)72-41-31(54)27-22(50)12-20(13-24(27)68-40(41)18-8-10-19(49)11-9-18)67-45-38(61)35(58)39(17(2)66-45)71-43(62)21-6-4-5-7-23(21)63-3/h4-13,16-17,25-26,28-30,32-39,42,44-53,55-61H,14-15H2,1-3H3
InChIKey
OXADVNUEZRYSAH-UHFFFAOYSA-N
Compound name
[6-[3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1036.306 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.3133 308.9
[M+Na]+ 1059.2952 309.7
[M+NH4]+ 1054.3398 310.2
[M+K]+ 1075.2692 316.2
[M-H]- 1035.2987 305.6
[M+Na-2H]- 1057.2807 334.7
[M]+ 1036.3055 309.2
[M]- 1036.3065 309.2
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.