PubChemLite - Ta-0910 acid-type (C17H22N6O6)

Structural Information

Molecular Formula

SMILES

CN1C[C@@](NC1=O)(C[C@@H](C(=O)N2CCC[C@H]2C(=O)O)N)C(=O)C3=NC=CC(=O)N3

InChI

InChI=1S/C17H22N6O6/c1-22-8-17(21-16(22)29,12(25)13-19-5-4-11(24)20-13)7-9(18)14(26)23-6-2-3-10(23)15(27)28/h4-5,9-10H,2-3,6-8,18H2,1H3,(H,21,29)(H,27,28)(H,19,20,24)/t9-,10-,17-/m0/s1

InChIKey

JOUVZSDETNOQNE-YMNVWFMLSA-N

Compound name

(2S)-1-[(2S)-2-amino-3-[(4S)-1-methyl-2-oxo-4-(6-oxo-1H-pyrimidine-2-carbonyl)imidazolidin-4-yl]propanoyl]pyrrolidine-2-carboxylic 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]+	407.16738	189.0
[M+Na]+	429.14932	192.5
[M-H]-	405.15282	189.1
[M+NH4]+	424.19392	194.9
[M+K]+	445.12326	189.6
[M+H-H2O]+	389.15736	180.8
[M+HCOO]-	451.15830	197.3
[M+CH3COO]-	465.17395	217.5
[M+Na-2H]-	427.13477	182.8
[M]+	406.15955	183.0
[M]-	406.16065	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.16738

189.0

[M+Na]+

429.14932

192.5

[M-H]-

405.15282

189.1

[M+NH4]+

424.19392

194.9

[M+K]+

445.12326

189.6

[M+H-H2O]+

389.15736

180.8

[M+HCOO]-

451.15830

197.3

[M+CH3COO]-

465.17395

217.5

[M+Na-2H]-

427.13477

182.8

[M]+

406.15955

183.0

[M]-

406.16065

183.0

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

Ta-0910 acid-type

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe