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
3
Annotation Hits

12
References

39
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 189.2
[M+Na]+ 422.20504 192.6
[M-H]- 398.20854 195.8
[M+NH4]+ 417.24964 193.3
[M+K]+ 438.17898 187.3
[M+H-H2O]+ 382.21308 180.1
[M+HCOO]- 444.21402 205.3
[M+CH3COO]- 458.22967 226.2
[M+Na-2H]- 420.19049 190.7
[M]+ 399.21527 188.3
[M]- 399.21637 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.