CID 10414916

Methyl benzoyloxy-trihydroxy-dimethyl-dioxo-[?]carboxylate

Structural Information

Molecular Formula
C28H28O11
SMILES
CC1=C2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C28H28O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,10,16,18-22,29,31-32H,9,11H2,1-3H3/t16-,18-,19-,20-,21-,22+,26+,27-,28-/m1/s1
InChIKey
XFGZLTBOPDPUJU-XDPKALISSA-N
Compound name
methyl (1R,2S,3R,6R,13S,14R,15R,16S,17R)-3-benzoyloxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.16315 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.17043 216.5
[M+Na]+ 563.15237 221.7
[M-H]- 539.15587 222.2
[M+NH4]+ 558.19697 227.6
[M+K]+ 579.12631 223.1
[M+H-H2O]+ 523.16041 209.3
[M+HCOO]- 585.16135 217.4
[M+CH3COO]- 599.17700 248.6
[M+Na-2H]- 561.13782 217.7
[M]+ 540.16260 220.8
[M]- 540.16370 220.8
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.