CID 16728087

Chembl247157

Structural Information

Molecular Formula
C21H19BrO6
SMILES
CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=CC=C(C=C4)Br)C(=O)O1)C
InChI
InChI=1S/C21H19BrO6/c1-20(2)27-18(24)21(19(25)28-20)15(12-5-7-13(22)8-6-12)10-14(23)11-16(21)17-4-3-9-26-17/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKey
JUNQQSGATWWXHD-JKSUJKDBSA-N
Compound name
(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.0365 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04378 195.0
[M+Na]+ 469.02572 205.8
[M-H]- 445.02922 210.8
[M+NH4]+ 464.07032 209.8
[M+K]+ 484.99966 199.1
[M+H-H2O]+ 429.03376 195.0
[M+HCOO]- 491.03470 208.4
[M+CH3COO]- 505.05035 207.6
[M+Na-2H]- 467.01117 197.5
[M]+ 446.03595 214.7
[M]- 446.03705 214.7
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.