PubChemLite - Tosedostat (C21H30N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC2CCCC2

InChI

InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1

InChIKey

FWFGIHPGRQZWIW-SQNIBIBYSA-N

Compound name

cyclopentyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-2-phenylacetate

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]+	407.21768	198.6
[M+Na]+	429.19962	195.5
[M-H]-	405.20312	200.5
[M+NH4]+	424.24422	207.3
[M+K]+	445.17356	195.5
[M+H-H2O]+	389.20766	190.6
[M+HCOO]-	451.20860	212.3
[M+CH3COO]-	465.22425	223.7
[M+Na-2H]-	427.18507	191.2
[M]+	406.20985	194.8
[M]-	406.21095	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.21768

198.6

[M+Na]+

429.19962

195.5

[M-H]-

405.20312

200.5

[M+NH4]+

424.24422

207.3

[M+K]+

445.17356

195.5

[M+H-H2O]+

389.20766

190.6

[M+HCOO]-

451.20860

212.3

[M+CH3COO]-

465.22425

223.7

[M+Na-2H]-

427.18507

191.2

[M]+

406.20985

194.8

[M]-

406.21095

194.8

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

Tosedostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe