CID 113401

63663-21-8

Structural Information

Molecular Formula
C25H49N3O3
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC
InChI
InChI=1S/C25H49N3O3/c1-4-7-10-11-12-13-14-15-16-17-24(30)28-22(25(31)27-21-9-6-3)18-19-23(29)26-20-8-5-2/h22H,4-21H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t22-/m0/s1
InChIKey
QIVRABJQTNPYAI-QFIPXVFZSA-N
Compound name
(2S)-N,N'-dibutyl-2-(dodecanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1501
Patents

439.37738 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.38466 221.9
[M+Na]+ 462.36660 248.7
[M-H]- 438.37010 234.4
[M+NH4]+ 457.41120 238.4
[M+K]+ 478.34054 215.5
[M+H-H2O]+ 422.37464 212.5
[M+HCOO]- 484.37558 236.2
[M+CH3COO]- 498.39123 243.5
[M+Na-2H]- 460.35205 215.0
[M]+ 439.37683 230.0
[M]- 439.37793 230.0
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