PubChemLite - Schembl6558487 (C22H37F3N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H37F3N4O5/c1-12(17(32)22(23,24)25)26-18(33)13(10-15(31)29(8)9)27-19(34)16(21(5,6)7)28-14(30)11-20(2,3)4/h12-13,16H,10-11H2,1-9H3,(H,26,33)(H,27,34)(H,28,30)/t12?,13-,16+/m0/s1

InChIKey

FKLAOLVTOFXSBD-XBUJOUKBSA-N

Compound name

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]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]+	495.27888	206.8
[M+Na]+	517.26082	223.0
[M-H]-	493.26432	225.8
[M+NH4]+	512.30542	224.6
[M+K]+	533.23476	222.4
[M+H-H2O]+	477.26886	205.3
[M+HCOO]-	539.26980	200.7
[M+CH3COO]-	553.28545	254.7
[M+Na-2H]-	515.24627	203.8
[M]+	494.27105	201.8
[M]-	494.27215	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.27888

206.8

[M+Na]+

517.26082

223.0

[M-H]-

493.26432

225.8

[M+NH4]+

512.30542

224.6

[M+K]+

533.23476

222.4

[M+H-H2O]+

477.26886

205.3

[M+HCOO]-

539.26980

200.7

[M+CH3COO]-

553.28545

254.7

[M+Na-2H]-

515.24627

203.8

[M]+

494.27105

201.8

[M]-

494.27215

201.8

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

Schembl6558487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe