147879-83-2 (C37H61N3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC)OC(=O)CNC(=O)C(CC1=CC=CC=C1)CSC(=O)C

InChI

InChI=1S/C37H61N3O6S/c1-4-6-8-10-12-14-19-23-34(42)38-26-33(27-39-35(43)24-20-15-13-11-9-7-5-2)46-36(44)28-40-37(45)32(29-47-30(3)41)25-31-21-17-16-18-22-31/h16-18,21-22,32-33H,4-15,19-20,23-29H2,1-3H3,(H,38,42)(H,39,43)(H,40,45)

InChIKey

JBGLYOOZRUYGBF-UHFFFAOYSA-N

Compound name

1,3-bis(decanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

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]+	676.435376	269.2
[M+Na]+	698.417318	281.1
[M-H]-	674.420824	268.3
[M+NH4]+	693.461923	277.7
[M+K]+	714.391258	277.9
[M+H-H2O]+	658.425360	271.1
[M+HCOO]-	720.426301	263.4
[M+CH3COO]-	734.441951	281.6
[M+Na-2H]-	696.402766	255.4
[M]+	675.42755142	264.2
[M]-	675.42864858	264.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.435376

269.2

[M+Na]+

698.417318

281.1

[M-H]-

674.420824

268.3

[M+NH4]+

693.461923

277.7

[M+K]+

714.391258

277.9

[M+H-H2O]+

658.425360

271.1

[M+HCOO]-

720.426301

263.4

[M+CH3COO]-

734.441951

281.6

[M+Na-2H]-

696.402766

255.4

[M]+

675.42755142

264.2

[M]-

675.42864858

264.2

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

147879-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe