CID 109770

Einecs 269-294-8

Structural Information

Molecular Formula
C31H62N6O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC(=O)N)CCN(CCC(=O)N)CCC(=O)N
InChI
InChI=1S/C31H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(41)35-21-25-37(24-20-30(34)40)27-26-36(22-18-28(32)38)23-19-29(33)39/h2-27H2,1H3,(H2,32,38)(H2,33,39)(H2,34,40)(H,35,41)
InChIKey
YJAKCQGMTOQBGX-UHFFFAOYSA-N
Compound name
N-[2-[(3-amino-3-oxopropyl)-[2-[bis(3-amino-3-oxopropyl)amino]ethyl]amino]ethyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

582.4833 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.49058 253.5
[M+Na]+ 605.47252 270.0
[M-H]- 581.47602 259.1
[M+NH4]+ 600.51712 258.0
[M+K]+ 621.44646 263.9
[M+H-H2O]+ 565.48056 251.8
[M+HCOO]- 627.48150 242.3
[M+CH3COO]- 641.49715 283.0
[M+Na-2H]- 603.45797 242.1
[M]+ 582.48275 239.6
[M]- 582.48385 239.6
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.