Catemol 360 (C46H88N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C=CC(C(C1CCCCCC)C=CCCCCCCCC(=O)NCCCN(C)C)CCCCCCCC(=O)NCCCN(C)C

InChI

InChI=1S/C46H88N4O2/c1-7-9-11-21-29-41-35-36-42(30-22-17-16-20-26-34-46(52)48-38-28-40-50(5)6)44(43(41)31-23-12-10-8-2)32-24-18-14-13-15-19-25-33-45(51)47-37-27-39-49(3)4/h24,32,35-36,41-44H,7-23,25-31,33-34,37-40H2,1-6H3,(H,47,51)(H,48,52)

InChIKey

MFUARKCVEHMGDO-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-10-[2-[8-[3-(dimethylamino)propylamino]-8-oxooctyl]-5,6-dihexylcyclohex-3-en-1-yl]dec-9-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]+	729.698006	306.8
[M+Na]+	751.679948	320.6
[M-H]-	727.683454	302.2
[M+NH4]+	746.724553	312.1
[M+K]+	767.653888	320.5
[M+H-H2O]+	711.687990	306.3
[M+HCOO]-	773.688931	306.3
[M+CH3COO]-	787.704581	310.5
[M+Na-2H]-	749.665396	289.1
[M]+	728.69018142	299.4
[M]-	728.69127858	299.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.698006

306.8

[M+Na]+

751.679948

320.6

[M-H]-

727.683454

302.2

[M+NH4]+

746.724553

312.1

[M+K]+

767.653888

320.5

[M+H-H2O]+

711.687990

306.3

[M+HCOO]-

773.688931

306.3

[M+CH3COO]-

787.704581

310.5

[M+Na-2H]-

749.665396

289.1

[M]+

728.69018142

299.4

[M]-

728.69127858

299.4

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

Catemol 360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe