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]+ 589.37348 230.2
[M+Na]+ 611.35542 234.6
[M-H]- 587.35892 232.0
[M+NH4]+ 606.40002 239.3
[M+K]+ 627.32936 233.1
[M+H-H2O]+ 571.36346 229.7
[M+HCOO]- 633.36440 233.3
[M+CH3COO]- 647.38005 254.8
[M+Na-2H]- 609.34087 227.3
[M]+ 588.36565 239.4
[M]- 588.36675 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.