CID 23425279

Iriediol

Structural Information

Molecular Formula
C20H32Br2O2
SMILES
C[C@]1(CC[C@@H]([C@@]2([C@@H]1[C@@H]([C@@H](C2)O)/C=C/3\CC[C@@H](C(C3)(C)C)Br)C)Br)O
InChI
InChI=1S/C20H32Br2O2/c1-18(2)10-12(5-6-15(18)21)9-13-14(23)11-19(3)16(22)7-8-20(4,24)17(13)19/h9,13-17,23-24H,5-8,10-11H2,1-4H3/b12-9+/t13-,14-,15+,16+,17+,19-,20-/m1/s1
InChIKey
YBUXHLOZPRIUQN-FDONUVHQSA-N
Compound name
(2R,3S,3aS,4R,7S,7aS)-7-bromo-3-[(E)-[(4S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.0769 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08418 189.3
[M+Na]+ 485.06612 197.2
[M-H]- 461.06962 195.8
[M+NH4]+ 480.11072 209.1
[M+K]+ 501.04006 180.9
[M+H-H2O]+ 445.07416 199.4
[M+HCOO]- 507.07510 194.5
[M+CH3COO]- 521.09075 224.3
[M+Na-2H]- 483.05157 188.4
[M]+ 462.07635 217.9
[M]- 462.07745 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.