PubChemLite - Chembl135193 (C22H39F3N4O4)

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)NCCC(C)(C)C

InChI

InChI=1S/C22H39F3N4O4/c1-13(17(31)22(23,24)25)27-18(32)14(12-15(30)29(8)9)28-19(33)16(21(5,6)7)26-11-10-20(2,3)4/h13-14,16,26H,10-12H2,1-9H3,(H,27,32)(H,28,33)/t13?,14-,16+/m0/s1

InChIKey

HQOWXRICJXSNHI-JGKCFBKVSA-N

Compound name

(2S)-2-[[(2S)-2-(3,3-dimethylbutylamino)-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]+	481.29961	208.7
[M+Na]+	503.28155	224.5
[M-H]-	479.28505	225.0
[M+NH4]+	498.32615	224.0
[M+K]+	519.25549	223.8
[M+H-H2O]+	463.28959	206.4
[M+HCOO]-	525.29053	204.1
[M+CH3COO]-	539.30618	253.4
[M+Na-2H]-	501.26700	204.7
[M]+	480.29178	203.4
[M]-	480.29288	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.29961

208.7

[M+Na]+

503.28155

224.5

[M-H]-

479.28505

225.0

[M+NH4]+

498.32615

224.0

[M+K]+

519.25549

223.8

[M+H-H2O]+

463.28959

206.4

[M+HCOO]-

525.29053

204.1

[M+CH3COO]-

539.30618

253.4

[M+Na-2H]-

501.26700

204.7

[M]+

480.29178

203.4

[M]-

480.29288

203.4

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

Chembl135193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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