CID 10093830

Ht-2 toxin

Structural Information

Molecular Formula
C22H32O8
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
InChI
InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
InChIKey
PNKLMTPXERFKEN-MLXHEQMXSA-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-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

250
References

323
Patents

424.20972 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21700 194.3
[M+Na]+ 447.19894 201.3
[M-H]- 423.20244 199.1
[M+NH4]+ 442.24354 206.0
[M+K]+ 463.17288 202.3
[M+H-H2O]+ 407.20698 192.5
[M+HCOO]- 469.20792 199.2
[M+CH3COO]- 483.22357 226.7
[M+Na-2H]- 445.18439 195.7
[M]+ 424.20917 203.7
[M]- 424.21027 203.7
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.