CID 9887704

Capsinolol

Structural Information

Molecular Formula
C23H40N2O4
SMILES
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)OCC(CNC(C)C)O)OC
InChI
InChI=1S/C23H40N2O4/c1-5-6-7-8-9-10-11-23(27)25-15-19-12-13-21(22(14-19)28-4)29-17-20(26)16-24-18(2)3/h12-14,18,20,24,26H,5-11,15-17H2,1-4H3,(H,25,27)
InChIKey
REOKPCLNKKXKDT-UHFFFAOYSA-N
Compound name
N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]methyl]nonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

99
Patents

408.2988 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.30608 207.1
[M+Na]+ 431.28802 207.2
[M-H]- 407.29152 207.3
[M+NH4]+ 426.33262 216.4
[M+K]+ 447.26196 204.6
[M+H-H2O]+ 391.29606 198.1
[M+HCOO]- 453.29700 225.5
[M+CH3COO]- 467.31265 232.3
[M+Na-2H]- 429.27347 203.1
[M]+ 408.29825 212.4
[M]- 408.29935 212.4
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