PubChemLite - Chembl1179287 (C39H65N6O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC[S+](CCCCCCCC)CC1=C2C=C(C=C1)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)CNC(=O)CNC2=O)N

InChI

InChI=1S/C39H64N6O5S/c1-3-5-7-9-11-15-24-51(25-16-12-10-8-6-4-2)29-30-20-21-31-26-32(30)37(48)43-28-36(47)42-27-35(46)41-22-14-13-18-33(40)39(50)45-23-17-19-34(45)38(49)44-31/h20-21,26,33-34H,3-19,22-25,27-29,40H2,1-2H3,(H3-,41,42,43,44,46,47,48,49)/p+1/t33-,34-/m0/s1

InChIKey

UBURWUTUUCDZMM-HEVIKAOCSA-O

Compound name

[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl-dioctylsulfanium

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]+	730.48098	268.7
[M+Na]+	752.46292	262.8
[M-H]-	728.46642	258.1
[M+NH4]+	747.50752	257.5
[M+K]+	768.43686	249.4
[M+H-H2O]+	712.47096	266.6
[M+HCOO]-	774.47190	256.5
[M+CH3COO]-	788.48755	262.2
[M+Na-2H]-	750.44837	258.5
[M]+	729.47315	257.1
[M]-	729.47425	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.48098

268.7

[M+Na]+

752.46292

262.8

[M-H]-

728.46642

258.1

[M+NH4]+

747.50752

257.5

[M+K]+

768.43686

249.4

[M+H-H2O]+

712.47096

266.6

[M+HCOO]-

774.47190

256.5

[M+CH3COO]-

788.48755

262.2

[M+Na-2H]-

750.44837

258.5

[M]+

729.47315

257.1

[M]-

729.47425

257.1

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

Chembl1179287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe