PubChemLite - Chembl130664 (C22H37F3N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H37F3N4O5/c1-10(2)9-15(19(32)26-13(7)18(31)22(23,24)25)28-20(33)17(12(5)6)29-21(34)16(11(3)4)27-14(8)30/h10-13,15-17H,9H2,1-8H3,(H,26,32)(H,27,30)(H,28,33)(H,29,34)/t13?,15-,16-,17-/m0/s1

InChIKey

MMEHWUPKYUPQJD-TXJLAWCJSA-N

Compound name

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

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]+	495.27888	210.8
[M+Na]+	517.26082	227.5
[M-H]-	493.26432	227.9
[M+NH4]+	512.30542	227.7
[M+K]+	533.23476	226.2
[M+H-H2O]+	477.26886	212.8
[M+HCOO]-	539.26980	193.9
[M+CH3COO]-	553.28545	256.1
[M+Na-2H]-	515.24627	207.7
[M]+	494.27105	201.5
[M]-	494.27215	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.27888

210.8

[M+Na]+

517.26082

227.5

[M-H]-

493.26432

227.9

[M+NH4]+

512.30542

227.7

[M+K]+

533.23476

226.2

[M+H-H2O]+

477.26886

212.8

[M+HCOO]-

539.26980

193.9

[M+CH3COO]-

553.28545

256.1

[M+Na-2H]-

515.24627

207.7

[M]+

494.27105

201.5

[M]-

494.27215

201.5

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

Chembl130664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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