CID 162646007

Chembl4744104

Structural Information

Molecular Formula
C35H44O9
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C(=O)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/C35H44O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26,28,30,36,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,28-,30-,33-,34+,35-/m1/s1
InChIKey
FJJHBJZIWNYYTJ-KEZDBXLXSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

608.2985 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.30578 234.3
[M+Na]+ 631.28772 240.1
[M-H]- 607.29122 239.7
[M+NH4]+ 626.33232 242.2
[M+K]+ 647.26166 239.8
[M+H-H2O]+ 591.29576 232.5
[M+HCOO]- 653.29670 238.6
[M+CH3COO]- 667.31235 257.1
[M+Na-2H]- 629.27317 232.1
[M]+ 608.29795 242.6
[M]- 608.29905 242.6
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.