PubChemLite - Chembl130671 (C22H38F3N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H38F3N5O5/c1-11(2)16(28-14(6)31)21(35)30-17(12(3)4)20(34)29-15(9-7-8-10-26)19(33)27-13(5)18(32)22(23,24)25/h11-13,15-17H,7-10,26H2,1-6H3,(H,27,33)(H,28,31)(H,29,34)(H,30,35)/t13?,15-,16-,17-/m0/s1

InChIKey

TVOQJAYRGQHLJK-TXJLAWCJSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide

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]+	510.28978	209.2
[M+Na]+	532.27172	226.3
[M-H]-	508.27522	226.5
[M+NH4]+	527.31632	222.7
[M+K]+	548.24566	223.3
[M+H-H2O]+	492.27976	209.4
[M+HCOO]-	554.28070	192.1
[M+CH3COO]-	568.29635	260.2
[M+Na-2H]-	530.25717	205.4
[M]+	509.28195	196.5
[M]-	509.28305	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28978

209.2

[M+Na]+

532.27172

226.3

[M-H]-

508.27522

226.5

[M+NH4]+

527.31632

222.7

[M+K]+

548.24566

223.3

[M+H-H2O]+

492.27976

209.4

[M+HCOO]-

554.28070

192.1

[M+CH3COO]-

568.29635

260.2

[M+Na-2H]-

530.25717

205.4

[M]+

509.28195

196.5

[M]-

509.28305

196.5

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

Chembl130671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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