CID 356087

(s)-edulinine

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3
InChIKey
NHNXJYYEQLVCAZ-UHFFFAOYSA-N
Compound name
3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

291.14706 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 167.4
[M+Na]+ 314.13628 176.0
[M-H]- 290.13978 168.6
[M+NH4]+ 309.18088 182.0
[M+K]+ 330.11022 172.8
[M+H-H2O]+ 274.14432 161.1
[M+HCOO]- 336.14526 183.4
[M+CH3COO]- 350.16091 201.1
[M+Na-2H]- 312.12173 171.3
[M]+ 291.14651 171.0
[M]- 291.14761 171.0
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