CID 170989922

Debromooscillatoxin i

Structural Information

Molecular Formula
C32H44O8
SMILES
C[C@@H]1CC(C(=C(C1=O)C(=O)O[C@@H]2CC(=O)O[C@@H]2C)/C=C/[C@H](C)[C@@H]([C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)O)(C)C
InChI
InChI=1S/C32H44O8/c1-18(29(35)19(2)12-14-25(38-7)22-9-8-10-23(33)15-22)11-13-24-28(30(36)20(3)17-32(24,5)6)31(37)40-26-16-27(34)39-21(26)4/h8-11,13,15,18-21,25-26,29,33,35H,12,14,16-17H2,1-7H3/b13-11+/t18-,19-,20+,21+,25-,26+,29-/m0/s1
InChIKey
BUPSCQTWBCHDFT-ILOAALKSSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (5R)-2-[(E,3S,4R,5S,8S)-4-hydroxy-8-(3-hydroxyphenyl)-8-methoxy-3,5-dimethyloct-1-enyl]-3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.3036 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.31088 233.0
[M+Na]+ 579.29282 233.8
[M-H]- 555.29632 239.3
[M+NH4]+ 574.33742 238.2
[M+K]+ 595.26676 233.1
[M+H-H2O]+ 539.30086 226.7
[M+HCOO]- 601.30180 240.8
[M+CH3COO]- 615.31745 253.9
[M+Na-2H]- 577.27827 221.0
[M]+ 556.30305 236.7
[M]- 556.30415 236.7
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.