PubChemLite - Chembl435000 (C22H36F3N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36F3N5O6/c1-10(2)16(27-13(6)31)21(36)29-17(11(3)4)20(35)28-14(9-15(32)30(7)8)19(34)26-12(5)18(33)22(23,24)25/h10-12,14,16-17H,9H2,1-8H3,(H,26,34)(H,27,31)(H,28,35)(H,29,36)/t12?,14-,16-,17-/m0/s1

InChIKey

QILUXHQIIPSEJB-FTXSGDFPSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N',N'-dimethyl-N-(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]+	524.26908	212.7
[M+Na]+	546.25102	231.7
[M-H]-	522.25452	234.7
[M+NH4]+	541.29562	233.3
[M+K]+	562.22496	229.7
[M+H-H2O]+	506.25906	215.8
[M+HCOO]-	568.26000	194.3
[M+CH3COO]-	582.27565	264.8
[M+Na-2H]-	544.23647	211.2
[M]+	523.26125	202.9
[M]-	523.26235	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.26908

212.7

[M+Na]+

546.25102

231.7

[M-H]-

522.25452

234.7

[M+NH4]+

541.29562

233.3

[M+K]+

562.22496

229.7

[M+H-H2O]+

506.25906

215.8

[M+HCOO]-

568.26000

194.3

[M+CH3COO]-

582.27565

264.8

[M+Na-2H]-

544.23647

211.2

[M]+

523.26125

202.9

[M]-

523.26235

202.9

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

Chembl435000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe