CID 110021

Einecs 269-705-0

Structural Information

Molecular Formula
C32H61N5O
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNCCC#N
InChI
InChI=1S/C32H61N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(38)36-28-31-37(29-22-25-34)30-27-35-26-21-24-33/h35H,2-23,26-31H2,1H3,(H,36,38)
InChIKey
UUERCIFOWAZFFQ-UHFFFAOYSA-N
Compound name
N-[2-[2-cyanoethyl-[2-(2-cyanoethylamino)ethyl]amino]ethyl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.4876 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.49488 211.6
[M+Na]+ 554.47682 211.4
[M-H]- 530.48032 279.0
[M+NH4]+ 549.52142 283.0
[M+K]+ 570.45076 208.5
[M+H-H2O]+ 514.48486 193.7
[M+HCOO]- 576.48580 283.7
[M+CH3COO]- 590.50145 268.0
[M+Na-2H]- 552.46227 206.8
[M]+ 531.48705 277.4
[M]- 531.48815 277.4
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.