CID 24212583

853313-41-4

Structural Information

Molecular Formula
C27H28BrNO3
SMILES
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=CC=C(O4)C5=CC=CC=C5Br)C(=O)C1)C
InChI
InChI=1S/C27H28BrNO3/c1-26(2)11-17-23(19(30)13-26)25(24-18(29-17)12-27(3,4)14-20(24)31)22-10-9-21(32-22)15-7-5-6-8-16(15)28/h5-10,25,29H,11-14H2,1-4H3
InChIKey
GOVIQXHPDZVZNN-UHFFFAOYSA-N
Compound name
9-[5-(2-bromophenyl)furan-2-yl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.12527 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.13255 215.9
[M+Na]+ 516.11449 226.6
[M-H]- 492.11799 227.3
[M+NH4]+ 511.15909 231.4
[M+K]+ 532.08843 214.5
[M+H-H2O]+ 476.12253 213.6
[M+HCOO]- 538.12347 225.0
[M+CH3COO]- 552.13912 225.7
[M+Na-2H]- 514.09994 214.5
[M]+ 493.12472 232.5
[M]- 493.12582 232.5
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.