PubChemLite - 134450-40-1 (C30H33F2N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(CCC2=CC=CC=N2)(F)F)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C30H33F2N3O4/c1-21(2)26(35-29(38)39-20-23-13-7-4-8-14-23)28(37)34-25(19-22-11-5-3-6-12-22)27(36)30(31,32)17-16-24-15-9-10-18-33-24/h3-15,18,21,25-26H,16-17,19-20H2,1-2H3,(H,34,37)(H,35,38)/t25-,26-/m0/s1

InChIKey

IQPBVUHPGULMPU-UIOOFZCWSA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1-phenyl-6-pyridin-2-ylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

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]+	538.25118	228.9
[M+Na]+	560.23312	226.8
[M-H]-	536.23662	232.1
[M+NH4]+	555.27772	229.8
[M+K]+	576.20706	223.1
[M+H-H2O]+	520.24116	215.2
[M+HCOO]-	582.24210	241.3
[M+CH3COO]-	596.25775	252.2
[M+Na-2H]-	558.21857	226.0
[M]+	537.24335	226.8
[M]-	537.24445	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.25118

228.9

[M+Na]+

560.23312

226.8

[M-H]-

536.23662

232.1

[M+NH4]+

555.27772

229.8

[M+K]+

576.20706

223.1

[M+H-H2O]+

520.24116

215.2

[M+HCOO]-

582.24210

241.3

[M+CH3COO]-

596.25775

252.2

[M+Na-2H]-

558.21857

226.0

[M]+

537.24335

226.8

[M]-

537.24445

226.8

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

134450-40-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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