CID 500522

Chembl2375783

Structural Information

Molecular Formula
C34H52O8
SMILES
CCCCCCCCCCCC(=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)C)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)42-34-28(31(34,5)6)25-18-24(20-35)19-32(39)26(17-21(2)29(32)38)33(25,40)22(3)30(34)41-23(4)36/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1
InChIKey
PSBLORXWXFKGFT-WVMKKHFXSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

588.3662 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.373476 230.2
[M+Na]+ 611.355418 234.6
[M-H]- 587.358924 232.0
[M+NH4]+ 606.400023 239.3
[M+K]+ 627.329358 233.1
[M+H-H2O]+ 571.363460 229.7
[M+HCOO]- 633.364401 233.3
[M+CH3COO]- 647.380051 254.8
[M+Na-2H]- 609.340866 227.3
[M]+ 588.36565142 239.4
[M]- 588.36674858 239.4
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.