CID 71712660

Chembl2375489

Structural Information

Molecular Formula
C37H50O10
SMILES
CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3[C@H](C(=C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO)OO
InChI
InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1
InChIKey
LJMGPHPBWGVOEW-YGBGHXOCSA-N
Compound name
[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3404 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.34768 243.8
[M+Na]+ 677.32962 247.7
[M-H]- 653.33312 247.5
[M+NH4]+ 672.37422 249.4
[M+K]+ 693.30356 248.3
[M+H-H2O]+ 637.33766 242.1
[M+HCOO]- 699.33860 246.0
[M+CH3COO]- 713.35425 262.7
[M+Na-2H]- 675.31507 241.2
[M]+ 654.33985 253.2
[M]- 654.34095 253.2
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.