PubChemLite - 147879-86-5 (C39H53N3O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OC(CNC(=O)C23CC4CC(C2)CC(C4)C3)CNC(=O)C56CC7CC(C5)CC(C7)C6

InChI

InChI=1S/C39H53N3O6S/c1-24(43)49-23-32(13-25-5-3-2-4-6-25)35(45)40-22-34(44)48-33(20-41-36(46)38-14-26-7-27(15-38)9-28(8-26)16-38)21-42-37(47)39-17-29-10-30(18-39)12-31(11-29)19-39/h2-6,26-33H,7-23H2,1H3,(H,40,45)(H,41,46)(H,42,47)

InChIKey

SFAYJQRULLJLAX-UHFFFAOYSA-N

Compound name

1,3-bis(adamantane-1-carbonylamino)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]+	692.37278	214.6
[M+Na]+	714.35472	194.8
[M-H]-	690.35822	198.4
[M+NH4]+	709.39932	220.1
[M+K]+	730.32866	196.5
[M+H-H2O]+	674.36276	202.5
[M+HCOO]-	736.36370	192.3
[M+CH3COO]-	750.37935	206.5
[M+Na-2H]-	712.34017	221.9
[M]+	691.36495	214.2
[M]-	691.36605	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.37278

214.6

[M+Na]+

714.35472

194.8

[M-H]-

690.35822

198.4

[M+NH4]+

709.39932

220.1

[M+K]+

730.32866

196.5

[M+H-H2O]+

674.36276

202.5

[M+HCOO]-

736.36370

192.3

[M+CH3COO]-

750.37935

206.5

[M+Na-2H]-

712.34017

221.9

[M]+

691.36495

214.2

[M]-

691.36605

214.2

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

147879-86-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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