CID 132274399

Preaustinoid a2

Structural Information

Molecular Formula
C26H34O7
SMILES
C[C@]12CC[C@H]3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)(C=CC(=O)OC3(C)C)C
InChI
InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
InChIKey
SGTJQTPUMKGFFZ-RFMSQVAGSA-N
Compound name
methyl (1R,2S,5S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-9-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.23044 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23772 188.3
[M+Na]+ 481.21966 194.0
[M+NH4]+ 476.26426 199.6
[M+K]+ 497.19360 182.9
[M-H]- 457.22316 187.8
[M+Na-2H]- 479.20511 192.5
[M]+ 458.22989 189.6
[M]- 458.23099 189.6
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.