CID 2906227

2-(4-(2-isopropyl-5-methylphenoxy)phenyl)-4,4a,5,5a,6,6a-hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2h,3ah)-dione

Structural Information

Molecular Formula
C27H27NO3
SMILES
CC1=CC(=C(C=C1)C(C)C)OC2=CC=C(C=C2)N3C(=O)C4C5C=CC(C4C3=O)C6C5C6
InChI
InChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3
InChIKey
VOVSFTFOXZXHLQ-UHFFFAOYSA-N
Compound name
4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1991 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.206376 196.0
[M+Na]+ 436.188318 202.9
[M-H]- 412.191824 202.8
[M+NH4]+ 431.232923 206.6
[M+K]+ 452.162258 195.6
[M+H-H2O]+ 396.196360 186.6
[M+HCOO]- 458.197301 204.4
[M+CH3COO]- 472.212951 203.4
[M+Na-2H]- 434.173766 195.3
[M]+ 413.19855142 202.0
[M]- 413.19964858 202.0
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.