CID 85261790

Gladiatoside c2

Structural Information

Molecular Formula
C29H26O12
SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)C5=CC=CC=C5OC)O)O
InChI
InChI=1S/C29H26O12/c1-13-22(32)24(34)27(41-28(36)17-5-3-4-6-19(17)37-2)29(38-13)39-16-11-18(31)21-20(12-16)40-26(25(35)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,24,27,29-32,34-35H,1-2H3
InChIKey
LEIRBJWWXASKQN-UHFFFAOYSA-N
Compound name
[2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.14246 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.14974 232.5
[M+Na]+ 589.13168 245.7
[M+NH4]+ 584.17628 234.3
[M+K]+ 605.10562 243.1
[M-H]- 565.13518 239.0
[M+Na-2H]- 587.11713 234.7
[M]+ 566.14191 236.0
[M]- 566.14301 236.0
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.