PubChemLite - Chembl133502 (C15H23F3N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H23F3N4O5/c1-6(2)11(21-8(4)23)14(27)22-9(5-10(19)24)13(26)20-7(3)12(25)15(16,17)18/h6-7,9,11H,5H2,1-4H3,(H2,19,24)(H,20,26)(H,21,23)(H,22,27)/t7-,9-,11-/m0/s1

InChIKey

RBYRODYUDYXHGH-ARENWVFISA-N

Compound name

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]butanediamide

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]+	397.16933	186.2
[M+Na]+	419.15127	202.8
[M-H]-	395.15477	201.4
[M+NH4]+	414.19587	198.0
[M+K]+	435.12521	196.7
[M+H-H2O]+	379.15931	178.8
[M+HCOO]-	441.16025	178.3
[M+CH3COO]-	455.17590	234.0
[M+Na-2H]-	417.13672	184.0
[M]+	396.16150	175.8
[M]-	396.16260	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16933

186.2

[M+Na]+

419.15127

202.8

[M-H]-

395.15477

201.4

[M+NH4]+

414.19587

198.0

[M+K]+

435.12521

196.7

[M+H-H2O]+

379.15931

178.8

[M+HCOO]-

441.16025

178.3

[M+CH3COO]-

455.17590

234.0

[M+Na-2H]-

417.13672

184.0

[M]+

396.16150

175.8

[M]-

396.16260

175.8

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

Chembl133502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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