CID 5321316

Simulenoline

Structural Information

Molecular Formula
C20H23NO3
SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)O
InChI
InChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+
InChIKey
QEKDXAXUTISDJG-YRNVUSSQSA-N
Compound name
2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1678 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17508 178.9
[M+Na]+ 348.15702 188.5
[M-H]- 324.16052 182.5
[M+NH4]+ 343.20162 194.4
[M+K]+ 364.13096 184.2
[M+H-H2O]+ 308.16506 171.5
[M+HCOO]- 370.16600 193.4
[M+CH3COO]- 384.18165 208.8
[M+Na-2H]- 346.14247 186.0
[M]+ 325.16725 182.2
[M]- 325.16835 182.2
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

No patent data available for this compound.