CID 139585685

Homospermidine cmp-578

Structural Information

Molecular Formula
C35H67N3O3
SMILES
CCCCC(=O)NCCCCN(CCCCNC(=O)CCCC)C(=O)CCCC/C=C/CCCCCCCC(C)C
InChI
InChI=1S/C35H67N3O3/c1-5-7-25-33(39)36-28-20-22-30-38(31-23-21-29-37-34(40)26-8-6-2)35(41)27-19-17-15-13-11-9-10-12-14-16-18-24-32(3)4/h11,13,32H,5-10,12,14-31H2,1-4H3,(H,36,39)(H,37,40)/b13-11+
InChIKey
CJJUXKQCHUTWFT-ACCUITESSA-N
Compound name
(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.51825 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.52553 267.7
[M+Na]+ 600.50747 280.4
[M-H]- 576.51097 264.7
[M+NH4]+ 595.55207 273.6
[M+K]+ 616.48141 278.8
[M+H-H2O]+ 560.51551 267.9
[M+HCOO]- 622.51645 263.8
[M+CH3COO]- 636.53210 273.6
[M+Na-2H]- 598.49292 254.1
[M]+ 577.51770 261.9
[M]- 577.51880 261.9
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

No patent data available for this compound.