PubChemLite - (s)-n-boc-3-hydroxyadamantylglycine (C17H27NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@H](C(=O)O)C12C[C@H]3C[C@@H](C1)CC(C3)(C2)O

InChI

InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10-,11+,12-,16?,17?/m1/s1

InChIKey

UKCKDSNFBFHSHC-BSVBHRQSSA-N

Compound name

(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic 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]+	326.19621	182.4
[M+Na]+	348.17815	181.9
[M-H]-	324.18165	173.7
[M+NH4]+	343.22275	203.3
[M+K]+	364.15209	180.7
[M+H-H2O]+	308.18619	178.4
[M+HCOO]-	370.18713	182.1
[M+CH3COO]-	384.20278	212.3
[M+Na-2H]-	346.16360	191.0
[M]+	325.18838	183.4
[M]-	325.18948	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.19621

182.4

[M+Na]+

348.17815

181.9

[M-H]-

324.18165

173.7

[M+NH4]+

343.22275

203.3

[M+K]+

364.15209

180.7

[M+H-H2O]+

308.18619

178.4

[M+HCOO]-

370.18713

182.1

[M+CH3COO]-

384.20278

212.3

[M+Na-2H]-

346.16360

191.0

[M]+

325.18838

183.4

[M]-

325.18948

183.4

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

(s)-n-boc-3-hydroxyadamantylglycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe