PubChemLite - Chembl133895 (C20H31F3N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H31F3N4O7/c1-8(2)14(25-11(6)28)19(34)27-15(9(3)4)18(33)26-12(7-13(29)30)17(32)24-10(5)16(31)20(21,22)23/h8-10,12,14-15H,7H2,1-6H3,(H,24,32)(H,25,28)(H,26,33)(H,27,34)(H,29,30)/t10?,12-,14-,15-/m0/s1

InChIKey

JFTVTBKITANFBS-ZRZIZSTPSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic 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]+	497.22176	204.2
[M+Na]+	519.20370	219.7
[M-H]-	495.20720	223.1
[M+NH4]+	514.24830	220.5
[M+K]+	535.17764	217.2
[M+H-H2O]+	479.21174	205.6
[M+HCOO]-	541.21268	187.1
[M+CH3COO]-	555.22833	252.2
[M+Na-2H]-	517.18915	201.1
[M]+	496.21393	194.2
[M]-	496.21503	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22176

204.2

[M+Na]+

519.20370

219.7

[M-H]-

495.20720

223.1

[M+NH4]+

514.24830

220.5

[M+K]+

535.17764

217.2

[M+H-H2O]+

479.21174

205.6

[M+HCOO]-

541.21268

187.1

[M+CH3COO]-

555.22833

252.2

[M+Na-2H]-

517.18915

201.1

[M]+

496.21393

194.2

[M]-

496.21503

194.2

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

Chembl133895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe