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]+ 328.190716 179.2
[M+Na]+ 350.172658 187.3
[M-H]- 326.176164 182.5
[M+NH4]+ 345.217263 194.3
[M+K]+ 366.146598 184.1
[M+H-H2O]+ 310.180700 171.3
[M+HCOO]- 372.181641 193.0
[M+CH3COO]- 386.197291 211.6
[M+Na-2H]- 348.158106 182.9
[M]+ 327.18289142 182.4
[M]- 327.18398858 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.