PubChemLite - 2-carboxy-2-amino-3-o-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid (C35H67NO8S)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCC(=O)OC(C(/C=C\CCCCCCCCCCC(C)C)O)C(CS(=O)(=O)O)(C(=O)O)N

InChI

InChI=1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-

InChIKey

KFJDYCWHNVAADT-ROMGYVFFSA-N

Compound name

(Z)-2-amino-4-hydroxy-17-methyl-3-(13-methyltetradecanoyloxy)-2-(sulfomethyl)octadec-5-enoic 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]+	662.46602	250.6
[M+Na]+	684.44796	252.8
[M-H]-	660.45146	247.4
[M+NH4]+	679.49256	255.6
[M+K]+	700.42190	257.3
[M+H-H2O]+	644.45600	245.3
[M+HCOO]-	706.45694	242.0
[M+CH3COO]-	720.47259	268.2
[M+Na-2H]-	682.43341	234.4
[M]+	661.45819	249.9
[M]-	661.45929	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.46602

250.6

[M+Na]+

684.44796

252.8

[M-H]-

660.45146

247.4

[M+NH4]+

679.49256

255.6

[M+K]+

700.42190

257.3

[M+H-H2O]+

644.45600

245.3

[M+HCOO]-

706.45694

242.0

[M+CH3COO]-

720.47259

268.2

[M+Na-2H]-

682.43341

234.4

[M]+

661.45819

249.9

[M]-

661.45929

249.9

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

2-carboxy-2-amino-3-o-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe