CID 127040505

Chembl3741664

Structural Information

Molecular Formula
C34H52O10
SMILES
CCCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]([C@]([C@H]([C@]3([C@H]([C@]2([C@@H](C[C@]1(C(=C)C)O)C)O)C=C(C3=O)C)O)O)(CO)O)O
InChI
InChI=1S/C34H52O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)44-29-26-28(38)32(41,20-35)30(39)34(43)24(18-22(4)27(34)37)33(26,42)23(5)19-31(29,40)21(2)3/h14-18,23-24,26,28-30,35,38-43H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,26+,28+,29-,30-,31-,32+,33+,34-/m1/s1
InChIKey
ZTUWAPAUAJVPAP-BLKMORJFSA-N
Compound name
[(3aS,4R,5S,6S,6aS,7R,8R,10R,10aR,10bS)-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-7-yl] (2E,4E)-tetradeca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.356 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.36328 240.2
[M+Na]+ 643.34522 241.2
[M-H]- 619.34872 235.5
[M+NH4]+ 638.38982 248.9
[M+K]+ 659.31916 239.8
[M+H-H2O]+ 603.35326 239.3
[M+HCOO]- 665.35420 238.8
[M+CH3COO]- 679.36985 253.0
[M+Na-2H]- 641.33067 234.4
[M]+ 620.35545 239.7
[M]- 620.35655 239.7
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.