CID 6474111

(2r,3a'r,4'r,6a's,7a'r,8a's,8b's,8c's)-7'-hydroxy-8a'-methyl-3'-methylene-2'-oxodecahydro-2'h-spiro[oxirane-2,6'-oxireno[2,3]azuleno[4,5-b]furan]-4'-yl (2e)-4-(acetyloxy)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C22H26O9
SMILES
C/C(=C\COC(=O)C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H](C3O)O5)C
InChI
InChI=1S/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5+/t12-,13-,14+,15+,16?,17+,18-,21+,22+/m1/s1
InChIKey
CENDVHAKXFHGQA-UFTZSDDOSA-N
Compound name
[(1S,2S,6R,7R,9R,10S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.15768 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16496 185.5
[M+Na]+ 457.14690 190.6
[M-H]- 433.15040 193.6
[M+NH4]+ 452.19150 189.7
[M+K]+ 473.12084 192.2
[M+H-H2O]+ 417.15494 186.1
[M+HCOO]- 479.15588 188.3
[M+CH3COO]- 493.17153 232.2
[M+Na-2H]- 455.13235 184.1
[M]+ 434.15713 193.5
[M]- 434.15823 193.5
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.