CID 71712507

Chembl2375486

Structural Information

Molecular Formula
C37H48O8
SMILES
CCCCC/C=C\CCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=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
InChI
InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKey
YCOLTBGTEROMHU-SCVXIUEASA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

620.3349 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.34218 240.1
[M+Na]+ 643.32412 244.8
[M-H]- 619.32762 244.9
[M+NH4]+ 638.36872 247.5
[M+K]+ 659.29806 243.2
[M+H-H2O]+ 603.33216 237.6
[M+HCOO]- 665.33310 243.8
[M+CH3COO]- 679.34875 258.2
[M+Na-2H]- 641.30957 236.9
[M]+ 620.33435 247.0
[M]- 620.33545 247.0
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.