CID 54691165

Schembl7349574

Structural Information

Molecular Formula
C21H25NO3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)N)O
InChI
InChI=1S/C21H25NO3/c22-15-7-5-6-14(12-15)18(13-10-11-13)19-20(23)16-8-3-1-2-4-9-17(16)25-21(19)24/h5-7,12-13,18,23H,1-4,8-11,22H2
InChIKey
LELMJGRAXTVPCF-UHFFFAOYSA-N
Compound name
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

339.18344 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 155.6
[M+Na]+ 362.17266 160.4
[M-H]- 338.17616 160.0
[M+NH4]+ 357.21726 159.2
[M+K]+ 378.14660 159.6
[M+H-H2O]+ 322.18070 151.4
[M+HCOO]- 384.18164 163.3
[M+CH3COO]- 398.19729 159.8
[M+Na-2H]- 360.15811 155.4
[M]+ 339.18289 155.3
[M]- 339.18399 155.3
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.