PubChemLite - 75498-93-0 (C16H25N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CN(C=N1)C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C16H25N3O6/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21)/t11-/m1/s1

InChIKey

IXHPIPUIOSSAIS-LLVKDONJSA-N

Compound name

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic 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]+	356.18163	182.4
[M+Na]+	378.16357	186.5
[M-H]-	354.16707	182.3
[M+NH4]+	373.20817	193.5
[M+K]+	394.13751	187.3
[M+H-H2O]+	338.17161	175.9
[M+HCOO]-	400.17255	197.3
[M+CH3COO]-	414.18820	211.5
[M+Na-2H]-	376.14902	182.7
[M]+	355.17380	186.8
[M]-	355.17490	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.18163

182.4

[M+Na]+

378.16357

186.5

[M-H]-

354.16707

182.3

[M+NH4]+

373.20817

193.5

[M+K]+

394.13751

187.3

[M+H-H2O]+

338.17161

175.9

[M+HCOO]-

400.17255

197.3

[M+CH3COO]-

414.18820

211.5

[M+Na-2H]-

376.14902

182.7

[M]+

355.17380

186.8

[M]-

355.17490

186.8

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

75498-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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