PubChemLite - Chembl420303 (C19H30F2N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@@H](C1CCCCC1)O

InChI

InChI=1S/C19H30F2N2O6/c1-10(2)8-13(23-18(27)15(24)11-6-4-3-5-7-11)17(26)22-12(9-14(20)21)16(25)19(28)29/h10-15,24H,3-9H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t12-,13-,15+/m0/s1

InChIKey

CCSRVGIDPKQMDM-KCQAQPDRSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

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]+	421.21446	197.9
[M+Na]+	443.19640	194.3
[M-H]-	419.19990	193.2
[M+NH4]+	438.24100	204.3
[M+K]+	459.17034	194.8
[M+H-H2O]+	403.20444	189.1
[M+HCOO]-	465.20538	205.0
[M+CH3COO]-	479.22103	229.7
[M+Na-2H]-	441.18185	186.6
[M]+	420.20663	189.8
[M]-	420.20773	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.21446

197.9

[M+Na]+

443.19640

194.3

[M-H]-

419.19990

193.2

[M+NH4]+

438.24100

204.3

[M+K]+

459.17034

194.8

[M+H-H2O]+

403.20444

189.1

[M+HCOO]-

465.20538

205.0

[M+CH3COO]-

479.22103

229.7

[M+Na-2H]-

441.18185

186.6

[M]+

420.20663

189.8

[M]-

420.20773

189.8

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

Chembl420303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe