CID 57229

M-acetotoluidide, 2-(diethylamino)-alpha-(2-(diethylamino)acetamido)-4'-(octyloxy)-, dihydrochloride

Structural Information

Molecular Formula
C27H48N4O3
SMILES
CCCCCCCCOC1=C(C=C(C=C1)NC(=O)CN(CC)CC)CNC(=O)CN(CC)CC
InChI
InChI=1S/C27H48N4O3/c1-6-11-12-13-14-15-18-34-25-17-16-24(29-27(33)22-31(9-4)10-5)19-23(25)20-28-26(32)21-30(7-2)8-3/h16-17,19H,6-15,18,20-22H2,1-5H3,(H,28,32)(H,29,33)
InChIKey
BWOFABOLCSGAEW-UHFFFAOYSA-N
Compound name
2-(diethylamino)-N-[[5-[[2-(diethylamino)acetyl]amino]-2-octoxyphenyl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.37265 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.37993 228.7
[M+Na]+ 499.36187 226.8
[M-H]- 475.36537 232.2
[M+NH4]+ 494.40647 236.5
[M+K]+ 515.33581 225.5
[M+H-H2O]+ 459.36991 217.6
[M+HCOO]- 521.37085 251.1
[M+CH3COO]- 535.38650 258.8
[M+Na-2H]- 497.34732 223.5
[M]+ 476.37210 236.6
[M]- 476.37320 236.6
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.