PubChemLite - Schembl7423302 (C26H33F2N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(CCC2=CC=CC=C2)(F)F)NC(=O)CNS(=O)(=O)C

InChI

InChI=1S/C26H33F2N3O5S/c1-18(2)23(31-22(32)17-29-37(3,35)36)25(34)30-21(16-20-12-8-5-9-13-20)24(33)26(27,28)15-14-19-10-6-4-7-11-19/h4-13,18,21,23,29H,14-17H2,1-3H3,(H,30,34)(H,31,32)/t21-,23-/m0/s1

InChIKey

CJENRHSKHPFYGU-GMAHTHKFSA-N

Compound name

(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanamide

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]+	538.21818	223.5
[M+Na]+	560.20012	221.4
[M-H]-	536.20362	224.7
[M+NH4]+	555.24472	226.4
[M+K]+	576.17406	218.5
[M+H-H2O]+	520.20816	212.3
[M+HCOO]-	582.20910	232.2
[M+CH3COO]-	596.22475	252.4
[M+Na-2H]-	558.18557	221.1
[M]+	537.21035	223.2
[M]-	537.21145	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.21818

223.5

[M+Na]+

560.20012

221.4

[M-H]-

536.20362

224.7

[M+NH4]+

555.24472

226.4

[M+K]+

576.17406

218.5

[M+H-H2O]+

520.20816

212.3

[M+HCOO]-

582.20910

232.2

[M+CH3COO]-

596.22475

252.4

[M+Na-2H]-

558.18557

221.1

[M]+

537.21035

223.2

[M]-

537.21145

223.2

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

Schembl7423302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe