CID 13241290

Trichorabdal b

Structural Information

Molecular Formula
C22H28O7
SMILES
CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C
InChI
InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(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
BUJZGALXYNSLEB-YCYJFFQMSA-N
Compound name
[(1S,1'R,2'R,5R,6S,7R,9S)-2'-formyl-7-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

4
Patents

404.1835 Da
Monoisotopic Mass

1.4
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

patents stripe