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]+ 669.226876 250.8
[M+Na]+ 691.208818 254.7
[M-H]- 667.212324 253.9
[M+NH4]+ 686.253423 253.4
[M+K]+ 707.182758 252.9
[M+H-H2O]+ 651.216860 253.6
[M+HCOO]- 713.217801 245.4
[M+CH3COO]- 727.233451 261.3
[M+Na-2H]- 689.194266 248.3
[M]+ 668.21905142 271.6
[M]- 668.22014858 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

literature stripe

Patent stripe

No patent data available for this compound.