PubChemLite - Chembl112557 (C19H23ClF2N2O6)

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](C1=CC=CC=C1Cl)O

InChI

InChI=1S/C19H23ClF2N2O6/c1-9(2)7-13(17(27)23-12(8-14(21)22)16(26)19(29)30)24-18(28)15(25)10-5-3-4-6-11(10)20/h3-6,9,12-15,25H,7-8H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)/t12-,13-,15+/m0/s1

InChIKey

SJZALUQTPSNAHW-KCQAQPDRSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2R)-2-(2-chlorophenyl)-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]+	449.12856	196.8
[M+Na]+	471.11050	197.8
[M-H]-	447.11400	194.2
[M+NH4]+	466.15510	203.8
[M+K]+	487.08444	196.0
[M+H-H2O]+	431.11854	189.4
[M+HCOO]-	493.11948	204.4
[M+CH3COO]-	507.13513	233.1
[M+Na-2H]-	469.09595	187.7
[M]+	448.12073	196.1
[M]-	448.12183	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12856

196.8

[M+Na]+

471.11050

197.8

[M-H]-

447.11400

194.2

[M+NH4]+

466.15510

203.8

[M+K]+

487.08444

196.0

[M+H-H2O]+

431.11854

189.4

[M+HCOO]-

493.11948

204.4

[M+CH3COO]-

507.13513

233.1

[M+Na-2H]-

469.09595

187.7

[M]+

448.12073

196.1

[M]-

448.12183

196.1

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

Chembl112557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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