CID 44537247

1225195-70-9

Structural Information

Molecular Formula
C25H38N2O4
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC2=CC=C(C=C2)OCC(CNC(C)C)O)O
InChI
InChI=1S/C25H38N2O4/c1-18(2)26-14-22(28)16-30-24-9-5-20(6-10-24)13-21-7-11-25(12-8-21)31-17-23(29)15-27-19(3)4/h5-12,18-19,22-23,26-29H,13-17H2,1-4H3
InChIKey
MNVJIHMQUQYNOM-UHFFFAOYSA-N
Compound name
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

430.28317 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.29045 209.9
[M+Na]+ 453.27239 209.0
[M-H]- 429.27589 212.0
[M+NH4]+ 448.31699 216.9
[M+K]+ 469.24633 206.2
[M+H-H2O]+ 413.28043 200.2
[M+HCOO]- 475.28137 226.2
[M+CH3COO]- 489.29702 234.1
[M+Na-2H]- 451.25784 206.0
[M]+ 430.28262 211.6
[M]- 430.28372 211.6
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