CID 6931130

392312-65-1

Structural Information

Molecular Formula
C22H25NO2
SMILES
CC1(CC1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)N5C(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C22H25NO2/c1-20(6-7-20)21-9-14-8-15(10-21)12-22(11-14,13-21)23-18(24)16-4-2-3-5-17(16)19(23)25/h2-5,14-15H,6-13H2,1H3/t14-,15+,21?,22?
InChIKey
GZLUEKJPEODFLD-BXBLUCELSA-N
Compound name
2-[(5S,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.18854 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 178.0
[M+Na]+ 358.17776 184.2
[M-H]- 334.18126 179.0
[M+NH4]+ 353.22236 197.6
[M+K]+ 374.15170 177.8
[M+H-H2O]+ 318.18580 167.1
[M+HCOO]- 380.18674 179.7
[M+CH3COO]- 394.20239 184.8
[M+Na-2H]- 356.16321 183.6
[M]+ 335.18799 180.4
[M]- 335.18909 180.4
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.