CID 5321315

Simulansine

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)C(CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)O
InChI
InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3
InChIKey
HWFNEQJAINFFPD-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 178.7
[M+Na]+ 350.17266 192.6
[M+NH4]+ 345.21726 187.6
[M+K]+ 366.14660 184.0
[M-H]- 326.17616 182.0
[M+Na-2H]- 348.15811 183.6
[M]+ 327.18289 181.9
[M]- 327.18399 181.9
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.