CID 24212579

853313-23-2

Structural Information

Molecular Formula
C28H31NO3S
SMILES
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=CC(=CS4)C5=CC=C(C=C5)OC)C(=O)C1)C
InChI
InChI=1S/C28H31NO3S/c1-27(2)11-19-24(21(30)13-27)26(25-20(29-19)12-28(3,4)14-22(25)31)23-10-17(15-33-23)16-6-8-18(32-5)9-7-16/h6-10,15,26,29H,11-14H2,1-5H3
InChIKey
NRWWWTNPUSXHDP-UHFFFAOYSA-N
Compound name
9-[4-(4-methoxyphenyl)thiophen-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

461.20245 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20973 211.6
[M+Na]+ 484.19167 219.8
[M-H]- 460.19517 219.8
[M+NH4]+ 479.23627 226.7
[M+K]+ 500.16561 212.6
[M+H-H2O]+ 444.19971 203.1
[M+HCOO]- 506.20065 218.7
[M+CH3COO]- 520.21630 219.5
[M+Na-2H]- 482.17712 208.5
[M]+ 461.20190 212.3
[M]- 461.20300 212.3
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.