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

literature stripe

Patent stripe

patents stripe