CID 146682204

17-bromo-30-methyloscillatoxin d

Structural Information

Molecular Formula
C32H43BrO8
SMILES
C[C@@H]1CC([C@]2(C=C[C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=C(C=CC(=C3)O)Br)OC)C)[C@@H](C1=O)C(=O)O[C@@H]4CC(=O)O[C@@H]4C)(C)C
InChI
InChI=1S/C32H43BrO8/c1-17(8-11-24(38-7)22-14-21(34)9-10-23(22)33)29-18(2)12-13-32(41-29)27(28(36)19(3)16-31(32,5)6)30(37)40-25-15-26(35)39-20(25)4/h9-10,12-14,17-20,24-25,27,29,34H,8,11,15-16H2,1-7H3/t17-,18-,19+,20+,24-,25+,27-,29+,32-/m0/s1
InChIKey
UVDRDDDMNZUIPA-MWUWZEHCSA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2141 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.22138 242.2
[M+Na]+ 657.20332 247.1
[M-H]- 633.20682 254.2
[M+NH4]+ 652.24792 250.1
[M+K]+ 673.17726 240.8
[M+H-H2O]+ 617.21136 241.8
[M+HCOO]- 679.21230 247.0
[M+CH3COO]- 693.22795 260.6
[M+Na-2H]- 655.18877 234.3
[M]+ 634.21355 263.4
[M]- 634.21465 263.4
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.