CID 60790

Toborinone

Structural Information

Molecular Formula
C21H24N2O5
SMILES
COC1=C(C=C(C=C1)CNCC(COC2=CC3=C(C=C2)NC(=O)C=C3)O)OC
InChI
InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25)
InChIKey
BYKYPZBCMBEEGU-UHFFFAOYSA-N
Compound name
6-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

399
Patents

384.16852 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.17580 189.7
[M+Na]+ 407.15774 195.4
[M-H]- 383.16124 193.1
[M+NH4]+ 402.20234 199.0
[M+K]+ 423.13168 191.0
[M+H-H2O]+ 367.16578 179.8
[M+HCOO]- 429.16672 208.0
[M+CH3COO]- 443.18237 219.1
[M+Na-2H]- 405.14319 193.2
[M]+ 384.16797 193.3
[M]- 384.16907 193.3
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