PubChemLite - Chembl424081 (C21H34F3N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34F3N5O6/c1-9(2)15(27-12(6)30)20(35)29-16(10(3)4)19(34)28-13(7-8-14(25)31)18(33)26-11(5)17(32)21(22,23)24/h9-11,13,15-16H,7-8H2,1-6H3,(H2,25,31)(H,26,33)(H,27,30)(H,28,34)(H,29,35)/t11?,13-,15-,16-/m0/s1

InChIKey

UWIGBIREQCFGNM-JWTGIVRGSA-N

Compound name

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

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]+	510.25340	203.3
[M+Na]+	532.23534	220.9
[M-H]-	508.23884	223.3
[M+NH4]+	527.27994	219.2
[M+K]+	548.20928	217.7
[M+H-H2O]+	492.24338	204.3
[M+HCOO]-	554.24432	185.1
[M+CH3COO]-	568.25997	259.7
[M+Na-2H]-	530.22079	200.9
[M]+	509.24557	191.1
[M]-	509.24667	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.25340

203.3

[M+Na]+

532.23534

220.9

[M-H]-

508.23884

223.3

[M+NH4]+

527.27994

219.2

[M+K]+

548.20928

217.7

[M+H-H2O]+

492.24338

204.3

[M+HCOO]-

554.24432

185.1

[M+CH3COO]-

568.25997

259.7

[M+Na-2H]-

530.22079

200.9

[M]+

509.24557

191.1

[M]-

509.24667

191.1

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

Chembl424081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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