PubChemLite - Chembl335100 (C21H35F3N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H35F3N4O5/c1-11(2)9-14(29)27-16(20(4,5)6)19(33)26-13(10-15(30)28(7)8)18(32)25-12(3)17(31)21(22,23)24/h11-13,16H,9-10H2,1-8H3,(H,25,32)(H,26,33)(H,27,29)/t12?,13-,16+/m0/s1

InChIKey

ATSSHNJAIAVZPM-XBUJOUKBSA-N

Compound name

(2S)-2-[[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]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]+	481.26323	207.3
[M+Na]+	503.24517	224.3
[M-H]-	479.24867	225.3
[M+NH4]+	498.28977	225.1
[M+K]+	519.21911	222.6
[M+H-H2O]+	463.25321	208.0
[M+HCOO]-	525.25415	198.1
[M+CH3COO]-	539.26980	253.2
[M+Na-2H]-	501.23062	204.6
[M]+	480.25540	200.7
[M]-	480.25650	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.26323

207.3

[M+Na]+

503.24517

224.3

[M-H]-

479.24867

225.3

[M+NH4]+

498.28977

225.1

[M+K]+

519.21911

222.6

[M+H-H2O]+

463.25321

208.0

[M+HCOO]-

525.25415

198.1

[M+CH3COO]-

539.26980

253.2

[M+Na-2H]-

501.23062

204.6

[M]+

480.25540

200.7

[M]-

480.25650

200.7

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

Chembl335100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe