CID 44559327

3'-hydroxy ht-2 toxin

Structural Information

Molecular Formula
C22H32O9
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)(C)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
InChI
InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3/t13-,14+,16+,17+,18+,20+,21+,22-/m0/s1
InChIKey
OJBCMLLFVXXDGS-QDSVCGCGSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

440.20462 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21190 198.5
[M+Na]+ 463.19384 205.7
[M+NH4]+ 458.23844 207.0
[M+K]+ 479.16778 202.9
[M-H]- 439.19734 205.6
[M+Na-2H]- 461.17929 200.7
[M]+ 440.20407 202.9
[M]- 440.20517 202.9
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.