CID 146684846

Oscillatoxin h

Structural Information

Molecular Formula
C33H47BrO9
SMILES
C[C@H]1[C@@H](C[C@@]2(C(CC(=C(O2)CC(=O)O[C@@H]3CC(=O)O[C@@H]3C)C)(C)C)O[C@H]1[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)OC
InChI
InChI=1S/C33H47BrO9/c1-18(9-12-25(38-7)23-13-22(35)10-11-24(23)34)31-20(3)28(39-8)17-33(43-31)32(5,6)16-19(2)26(42-33)14-30(37)41-27-15-29(36)40-21(27)4/h10-11,13,18,20-21,25,27-28,31,35H,9,12,14-17H2,1-8H3/t18-,20-,21+,25-,27+,28+,31-,33-/m0/s1
InChIKey
OOIYWHWKLPEPEA-RAVVNMGDSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] 2-[(6R,8S,9S,10R)-8-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-10-methoxy-3,5,5,9-tetramethyl-1,7-dioxaspiro[5.5]undec-2-en-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.24036 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.24764 251.7
[M+Na]+ 689.22958 255.8
[M-H]- 665.23308 264.0
[M+NH4]+ 684.27418 257.1
[M+K]+ 705.20352 251.5
[M+H-H2O]+ 649.23762 251.2
[M+HCOO]- 711.23856 255.2
[M+CH3COO]- 725.25421 266.3
[M+Na-2H]- 687.21503 244.1
[M]+ 666.23981 275.7
[M]- 666.24091 275.7
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.