CID 3040161

1-dibutylamino-3-(diisobutylamino)-2-propanol benzoate dihydrochloride

Structural Information

Molecular Formula
C26H46N2O2
SMILES
CCCCN(CCCC)CC(CN(CC(C)C)CC(C)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C26H46N2O2/c1-7-9-16-27(17-10-8-2)20-25(21-28(18-22(3)4)19-23(5)6)30-26(29)24-14-12-11-13-15-24/h11-15,22-23,25H,7-10,16-21H2,1-6H3
InChIKey
VFSCJCPMKSILJR-UHFFFAOYSA-N
Compound name
[1-[bis(2-methylpropyl)amino]-3-(dibutylamino)propan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.35593 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.36321 217.6
[M+Na]+ 441.34515 215.5
[M-H]- 417.34865 220.9
[M+NH4]+ 436.38975 227.9
[M+K]+ 457.31909 214.8
[M+H-H2O]+ 401.35319 207.7
[M+HCOO]- 463.35413 236.0
[M+CH3COO]- 477.36978 244.4
[M+Na-2H]- 439.33060 210.7
[M]+ 418.35538 224.2
[M]- 418.35648 224.2
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.