CID 10865808

Brevetoxin a

Structural Information

Molecular Formula
C49H70O13
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@@](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)C)O[C@@]3(C1)C
InChI
InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1
InChIKey
MGVIMUPHKPHTKF-HQUFVKSZSA-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-4,8,10,46-tetramethyl-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
3
Annotation Hits

16
References

27
Patents

866.4816 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.48888 217.9
[M+Na]+ 889.47082 217.9
[M-H]- 865.47432 217.9
[M+NH4]+ 884.51542 217.9
[M+K]+ 905.44476 217.9
[M+H-H2O]+ 849.47886 217.9
[M+HCOO]- 911.47980 217.9
[M+CH3COO]- 925.49545 217.9
[M+Na-2H]- 887.45627 217.9
[M]+ 866.48105 217.9
[M]- 866.48215 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