PubChemLite - Chembl163917 (C21H33F2N3O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1

InChIKey

WXVMZATZAOHPFR-AVGNSLFASA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

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]+	510.22576	209.8
[M+Na]+	532.20770	221.8
[M-H]-	508.21120	225.8
[M+NH4]+	527.25230	224.7
[M+K]+	548.18164	219.5
[M+H-H2O]+	492.21574	210.5
[M+HCOO]-	554.21668	194.7
[M+CH3COO]-	568.23233	248.5
[M+Na-2H]-	530.19315	204.2
[M]+	509.21793	202.4
[M]-	509.21903	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.22576

209.8

[M+Na]+

532.20770

221.8

[M-H]-

508.21120

225.8

[M+NH4]+

527.25230

224.7

[M+K]+

548.18164

219.5

[M+H-H2O]+

492.21574

210.5

[M+HCOO]-

554.21668

194.7

[M+CH3COO]-

568.23233

248.5

[M+Na-2H]-

530.19315

204.2

[M]+

509.21793

202.4

[M]-

509.21903

202.4

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

Chembl163917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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