CID 57398141

Preaustinoid a

Structural Information

Molecular Formula
C26H36O6
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C
InChI
InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
InChIKey
IRPHRMHQEPXQQF-RFMSQVAGSA-N
Compound name
methyl (1R,2S,5S,10S,11S,13R,15S)-15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

444.2512 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25848 191.0
[M+Na]+ 467.24042 200.2
[M-H]- 443.24392 192.7
[M+NH4]+ 462.28502 214.8
[M+K]+ 483.21436 196.5
[M+H-H2O]+ 427.24846 186.4
[M+HCOO]- 489.24940 194.0
[M+CH3COO]- 503.26505 235.1
[M+Na-2H]- 465.22587 195.2
[M]+ 444.25065 191.5
[M]- 444.25175 191.5
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.