CID 90476773

Trichorabdal c

Structural Information

Molecular Formula
C22H28O7
SMILES
CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C
InChI
InChI=1S/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15+,16-,17+,20+,21-,22-/m1/s1
InChIKey
YEWUHIZLARNQKT-GQVARYJGSA-N
Compound name
[(1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

404.1835 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 192.3
[M+Na]+ 427.17272 198.4
[M+NH4]+ 422.21732 201.5
[M+K]+ 443.14666 191.0
[M-H]- 403.17622 192.5
[M+Na-2H]- 425.15817 192.2
[M]+ 404.18295 193.1
[M]- 404.18405 193.1
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.