CID 171990469

17-bromooscillatoxin b2

Structural Information

Molecular Formula
C32H45BrO10
SMILES
C[C@H]1[C@@H]2C[C@@]3(C(C[C@](/C(=C/C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)O)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC
InChI
InChI=1S/C32H45BrO10/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14-/t17-,18-,19+,23-,24+,25-,29+,31-,32-/m0/s1
InChIKey
YDMZOYPZIGUJJL-ODCNVHKASA-N
Compound name
(1R,3R,4S,5S,9R,12Z,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.2196 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.22688 250.8
[M+Na]+ 691.20882 254.7
[M-H]- 667.21232 253.9
[M+NH4]+ 686.25342 253.4
[M+K]+ 707.18276 252.9
[M+H-H2O]+ 651.21686 253.6
[M+HCOO]- 713.21780 245.4
[M+CH3COO]- 727.23345 261.3
[M+Na-2H]- 689.19427 248.3
[M]+ 668.21905 271.6
[M]- 668.22015 271.6
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.