169523-06-2 (C23H37NO3S)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C(=O)N[C@@H](CS)C(=O)O)/C)/C)/C)C

InChI

InChI=1S/C23H37NO3S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-22(25)24-21(16-28)23(26)27/h9,11,13,15,21,28H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H,26,27)/b18-11+,19-13+,20-15+/t21-/m0/s1

InChIKey

UBCKUGRWFMEXIF-WONWMLGISA-N

Compound name

(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propanoic 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]+	408.256696	207.5
[M+Na]+	430.238638	206.2
[M-H]-	406.242144	203.6
[M+NH4]+	425.283243	221.5
[M+K]+	446.212578	201.1
[M+H-H2O]+	390.246680	200.3
[M+HCOO]-	452.247621	212.3
[M+CH3COO]-	466.263271	227.2
[M+Na-2H]-	428.224086	195.3
[M]+	407.24887142	209.7
[M]-	407.24996858	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.256696

207.5

[M+Na]+

430.238638

206.2

[M-H]-

406.242144

203.6

[M+NH4]+

425.283243

221.5

[M+K]+

446.212578

201.1

[M+H-H2O]+

390.246680

200.3

[M+HCOO]-

452.247621

212.3

[M+CH3COO]-

466.263271

227.2

[M+Na-2H]-

428.224086

195.3

[M]+

407.24887142

209.7

[M]-

407.24996858

209.7

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

169523-06-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe