PubChemLite - Chembl132823 (C16H27F3N4O4)

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)N

InChI

InChI=1S/C16H27F3N4O4/c1-8(12(25)16(17,18)19)21-13(26)9(7-10(24)23(5)6)22-14(27)11(20)15(2,3)4/h8-9,11H,7,20H2,1-6H3,(H,21,26)(H,22,27)/t8?,9-,11+/m0/s1

InChIKey

QVCSHRPXSKDNHL-CAWIPBJDSA-N

Compound name

(2S)-2-[[(2S)-2-amino-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]+	397.20571	188.1
[M+Na]+	419.18765	204.9
[M-H]-	395.19115	203.5
[M+NH4]+	414.23225	201.1
[M+K]+	435.16159	200.2
[M+H-H2O]+	379.19569	180.3
[M+HCOO]-	441.19663	184.1
[M+CH3COO]-	455.21228	236.3
[M+Na-2H]-	417.17310	183.1
[M]+	396.19788	180.5
[M]-	396.19898	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20571

188.1

[M+Na]+

419.18765

204.9

[M-H]-

395.19115

203.5

[M+NH4]+

414.23225

201.1

[M+K]+

435.16159

200.2

[M+H-H2O]+

379.19569

180.3

[M+HCOO]-

441.19663

184.1

[M+CH3COO]-

455.21228

236.3

[M+Na-2H]-

417.17310

183.1

[M]+

396.19788

180.5

[M]-

396.19898

180.5

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

Chembl132823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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