CID 132274400

Preaustinoid a3

Structural Information

Molecular Formula
C26H32O7
SMILES
CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C
InChI
InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1
InChIKey
HYHJAMQARBFCBV-RXBPMRIASA-N
Compound name
methyl (1'S,2'S,3R,9'R,11'S)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.02,7]tridec-6-ene]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2148 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22208 195.2
[M+Na]+ 479.20402 203.7
[M+NH4]+ 474.24862 207.9
[M+K]+ 495.17796 189.7
[M-H]- 455.20752 196.1
[M+Na-2H]- 477.18947 201.3
[M]+ 456.21425 197.4
[M]- 456.21535 197.4
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.