CID 146684845

Oscillatoxin g

Structural Information

Molecular Formula
C33H45BrO8
SMILES
C[C@@H]1CC(C2=C(C1=CC(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC)(C)C
InChI
InChI=1S/C33H45BrO8/c1-17(9-12-25(38-7)23-13-21(35)10-11-24(23)34)30-19(3)31(39-8)29-22(18(2)16-33(5,6)32(29)42-30)14-27(36)41-26-15-28(37)40-20(26)4/h10-11,13-14,17-20,25-26,30-31,35H,9,12,15-16H2,1-8H3/t17-,18+,19+,20+,25-,26+,30+,31+/m0/s1
InChIKey
SXZAPDMYMYDYSU-FJLWJIJPSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] 2-[(2R,3R,4R,6R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,6,7-tetrahydro-2H-chromen-5-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2298 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.23708 251.7
[M+Na]+ 671.21902 256.2
[M-H]- 647.22252 262.3
[M+NH4]+ 666.26362 258.0
[M+K]+ 687.19296 249.1
[M+H-H2O]+ 631.22706 250.5
[M+HCOO]- 693.22800 255.7
[M+CH3COO]- 707.24365 265.4
[M+Na-2H]- 669.20447 241.8
[M]+ 648.22925 274.5
[M]- 648.23035 274.5
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.