Moctamide (C33H47NO)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)C)C2=CC=CC=C2

InChI

InChI=1S/C33H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)/b8-7-,11-10-/t32-/m0/s1

InChIKey

GSPPFJJUCULBDC-FOCYRBLYSA-N

Compound name

(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide

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]+	474.373026	230.3
[M+Na]+	496.354968	229.0
[M-H]-	472.358474	233.2
[M+NH4]+	491.399573	237.3
[M+K]+	512.328908	220.3
[M+H-H2O]+	456.363010	219.2
[M+HCOO]-	518.363951	247.8
[M+CH3COO]-	532.379601	243.7
[M+Na-2H]-	494.340416	225.2
[M]+	473.36520142	233.3
[M]-	473.36629858	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.373026

230.3

[M+Na]+

496.354968

229.0

[M-H]-

472.358474

233.2

[M+NH4]+

491.399573

237.3

[M+K]+

512.328908

220.3

[M+H-H2O]+

456.363010

219.2

[M+HCOO]-

518.363951

247.8

[M+CH3COO]-

532.379601

243.7

[M+Na-2H]-

494.340416

225.2

[M]+

473.36520142

233.3

[M]-

473.36629858

233.3

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

Moctamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe