CID 9908900

189362-06-9

Structural Information

Molecular Formula
C22H29N3O4
SMILES
C1CC[C@H]([C@@H](C1)N(C2CC2)C(=O)NCCCOC3=CC4=C(C=C3)NC(=O)C=C4)O
InChI
InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1
InChIKey
ULGNGSQNNMKROG-WOJBJXKFSA-N
Compound name
1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

52
Patents

399.21582 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.22310 193.7
[M+Na]+ 422.20504 204.5
[M+NH4]+ 417.24964 200.2
[M+K]+ 438.17898 199.9
[M-H]- 398.20854 204.9
[M+Na-2H]- 420.19049 200.9
[M]+ 399.21527 199.2
[M]- 399.21637 199.2
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