CID 56841987

Brevetoxin

Structural Information

Molecular Formula
C48H68O13
SMILES
C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)O[C@H]3C[C@@H]4[C@H](C[C@@H]([C@@H]5[C@@H](O4)C/C=C\C[C@@H]6[C@@H](O5)C/C=C\[C@@H]7[C@@H](O6)CCC[C@@H]8[C@@H](O7)C[C@@H]9[C@@H](O8)C[C@@H]2[C@@H](O9)[C@H](C[C@H](O2)CC(=C)C=O)O)C)O[C@@]3(C1)C
InChI
InChI=1S/C48H68O13/c1-25-16-36-41(22-45(51)58-36)57-44-21-40-42(61-48(44,4)23-25)17-27(3)46-35(56-40)10-6-5-9-30-33(59-46)13-7-12-32-31(53-30)11-8-14-34-37(54-32)19-39-38(55-34)20-43-47(60-39)29(50)18-28(52-43)15-26(2)24-49/h5-7,12,24-25,27-44,46-47,50H,2,8-11,13-23H2,1,3-4H3/b6-5-,12-7-/t25-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,46-,47+,48-/m1/s1
InChIKey
NQICGQXVXIAURW-UUSBQWGHSA-N
Compound name
2-[[(1S,3R,4S,6S,8R,10R,12S,16R,18S,20R,22S,24Z,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10-trimethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

279
References

9
Patents

852.466 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.47328 217.9
[M+Na]+ 875.45522 217.9
[M-H]- 851.45872 217.9
[M+NH4]+ 870.49982 217.9
[M+K]+ 891.42916 217.9
[M+H-H2O]+ 835.46326 217.9
[M+HCOO]- 897.46420 217.9
[M+CH3COO]- 911.47985 217.9
[M+Na-2H]- 873.44067 217.9
[M]+ 852.46545 217.9
[M]- 852.46655 217.9
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

patents stripe