CID 42608232

(-)-asbestinine 2

Structural Information

Molecular Formula
C28H44O6
SMILES
CCCC(=O)O[C@@H]1[C@@H](C[C@H]2[C@H](CO[C@@]3([C@@H]4[C@@H]2[C@@H]1[C@@H](O4)C/C(=C\CC3OC(=O)CCC)/C)C)C)C
InChI
InChI=1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21?,24+,25+,26-,27+,28+/m1/s1
InChIKey
CCQWAVHYCCPOEQ-CCRBKCMOSA-N
Compound name
[(1S,2S,3R,4R,5R,7S,8R,11S,14Z,17S)-4-butanoyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.31378 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.32106 213.8
[M+Na]+ 499.30300 211.7
[M-H]- 475.30650 212.1
[M+NH4]+ 494.34760 212.2
[M+K]+ 515.27694 211.1
[M+H-H2O]+ 459.31104 204.1
[M+HCOO]- 521.31198 212.5
[M+CH3COO]- 535.32763 212.7
[M+Na-2H]- 497.28845 212.8
[M]+ 476.31323 212.2
[M]- 476.31433 212.2
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.