PubChemLite - Chembl114125 (C17H22F2N2O6S)

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=CS1)O

InChI

InChI=1S/C17H22F2N2O6S/c1-8(2)6-10(21-16(25)14(23)11-4-3-5-28-11)15(24)20-9(7-12(18)19)13(22)17(26)27/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)/t9-,10-,14+/m0/s1

InChIKey

QMDCNQALVITTQM-PKFCDNJMSA-N

Compound name

(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S)-2-hydroxy-2-thiophen-2-ylacetyl]amino]-4-methylpentanoyl]amino]-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]+	421.12395	196.7
[M+Na]+	443.10589	195.5
[M-H]-	419.10939	193.3
[M+NH4]+	438.15049	205.3
[M+K]+	459.07983	194.9
[M+H-H2O]+	403.11393	187.9
[M+HCOO]-	465.11487	203.7
[M+CH3COO]-	479.13052	225.5
[M+Na-2H]-	441.09134	186.2
[M]+	420.11612	195.0
[M]-	420.11722	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12395

196.7

[M+Na]+

443.10589

195.5

[M-H]-

419.10939

193.3

[M+NH4]+

438.15049

205.3

[M+K]+

459.07983

194.9

[M+H-H2O]+

403.11393

187.9

[M+HCOO]-

465.11487

203.7

[M+CH3COO]-

479.13052

225.5

[M+Na-2H]-

441.09134

186.2

[M]+

420.11612

195.0

[M]-

420.11722

195.0

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

Chembl114125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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