PubChemLite - 147879-82-1 (C49H85N3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)C(CC1=CC=CC=C1)CSC(=O)C

InChI

InChI=1S/C49H85N3O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-46(54)50-38-45(39-51-47(55)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2)58-48(56)40-52-49(57)44(41-59-42(3)53)37-43-33-29-28-30-34-43/h28-30,33-34,44-45H,4-27,31-32,35-41H2,1-3H3,(H,50,54)(H,51,55)(H,52,57)

InChIKey

BKSYPOALQBMFGS-UHFFFAOYSA-N

Compound name

1,3-bis(hexadecanoylamino)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]+	844.62318	306.6
[M+Na]+	866.60512	316.5
[M-H]-	842.60862	301.3
[M+NH4]+	861.64972	314.9
[M+K]+	882.57906	318.1
[M+H-H2O]+	826.61316	307.3
[M+HCOO]-	888.61410	296.2
[M+CH3COO]-	902.62975	312.8
[M+Na-2H]-	864.59057	288.1
[M]+	843.61535	302.2
[M]-	843.61645	302.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.62318

306.6

[M+Na]+

866.60512

316.5

[M-H]-

842.60862

301.3

[M+NH4]+

861.64972

314.9

[M+K]+

882.57906

318.1

[M+H-H2O]+

826.61316

307.3

[M+HCOO]-

888.61410

296.2

[M+CH3COO]-

902.62975

312.8

[M+Na-2H]-

864.59057

288.1

[M]+

843.61535

302.2

[M]-

843.61645

302.2

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

147879-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe