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

1
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

patents stripe