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 179.2
[M+Na]+ 350.17266 187.3
[M-H]- 326.17616 182.5
[M+NH4]+ 345.21726 194.3
[M+K]+ 366.14660 184.1
[M+H-H2O]+ 310.18070 171.3
[M+HCOO]- 372.18164 193.0
[M+CH3COO]- 386.19729 211.6
[M+Na-2H]- 348.15811 182.9
[M]+ 327.18289 182.4
[M]- 327.18399 182.4
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.