PubChemLite - 110-25-8 (C21H39NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O

InChI

InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-

InChIKey

DIOYAVUHUXAUPX-KHPPLWFESA-N

Compound name

2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

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]+	354.30028	197.4
[M+Na]+	376.28222	197.8
[M-H]-	352.28572	195.1
[M+NH4]+	371.32682	210.0
[M+K]+	392.25616	194.7
[M+H-H2O]+	336.29026	189.7
[M+HCOO]-	398.29120	215.6
[M+CH3COO]-	412.30685	221.4
[M+Na-2H]-	374.26767	193.1
[M]+	353.29245	203.7
[M]-	353.29355	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.30028

197.4

[M+Na]+

376.28222

197.8

[M-H]-

352.28572

195.1

[M+NH4]+

371.32682

210.0

[M+K]+

392.25616

194.7

[M+H-H2O]+

336.29026

189.7

[M+HCOO]-

398.29120

215.6

[M+CH3COO]-

412.30685

221.4

[M+Na-2H]-

374.26767

193.1

[M]+

353.29245

203.7

[M]-

353.29355

203.7

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

110-25-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe