PubChemLite - Homospermidine cmp-564 (C34H65N3O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCC/C=C/CCCCCCCC(C)C

InChI

InChI=1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/b12-10+

InChIKey

ZMEIKLBAVVAOTG-ZRDIBKRKSA-N

Compound name

(E)-15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	564.50984	262.4
[M+Na]+	586.49178	275.8
[M-H]-	562.49528	261.3
[M+NH4]+	581.53638	270.0
[M+K]+	602.46572	274.4
[M+H-H2O]+	546.49982	263.3
[M+HCOO]-	608.50076	256.6
[M+CH3COO]-	622.51641	271.5
[M+Na-2H]-	584.47723	250.0
[M]+	563.50201	256.8
[M]-	563.50311	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.50984

262.4

[M+Na]+

586.49178

275.8

[M-H]-

562.49528

261.3

[M+NH4]+

581.53638

270.0

[M+K]+

602.46572

274.4

[M+H-H2O]+

546.49982

263.3

[M+HCOO]-

608.50076

256.6

[M+CH3COO]-

622.51641

271.5

[M+Na-2H]-

584.47723

250.0

[M]+

563.50201

256.8

[M]-

563.50311

256.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Homospermidine cmp-564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe