PubChemLite - Xjs56a8gyf (C18H25N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]1N3[C@H](C2)C(=N[C@H](C3=O)C45CC6CC(C4)(CC(C6)(C5)O)O)N

InChI

InChI=1S/C18H25N3O3/c19-14-12-2-10-1-11(10)21(12)15(22)13(20-14)16-3-9-4-17(23,6-16)8-18(24,5-9)7-16/h9-13,23-24H,1-8H2,(H2,19,20)/t9?,10-,11-,12+,13+,16?,17?,18?/m0/s1

InChIKey

IJVVVHQBNWXMNQ-FHKDIRIYSA-N

Compound name

(2S,4S,6R,9S)-7-amino-9-(3,5-dihydroxy-1-adamantyl)-1,8-diazatricyclo[4.4.0.02,4]dec-7-en-10-one

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]+	332.19688	174.9
[M+Na]+	354.17882	180.8
[M-H]-	330.18232	169.6
[M+NH4]+	349.22342	192.8
[M+K]+	370.15276	174.0
[M+H-H2O]+	314.18686	166.2
[M+HCOO]-	376.18780	170.8
[M+CH3COO]-	390.20345	179.9
[M+Na-2H]-	352.16427	181.3
[M]+	331.18905	175.2
[M]-	331.19015	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.19688

174.9

[M+Na]+

354.17882

180.8

[M-H]-

330.18232

169.6

[M+NH4]+

349.22342

192.8

[M+K]+

370.15276

174.0

[M+H-H2O]+

314.18686

166.2

[M+HCOO]-

376.18780

170.8

[M+CH3COO]-

390.20345

179.9

[M+Na-2H]-

352.16427

181.3

[M]+

331.18905

175.2

[M]-

331.19015

175.2

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

Xjs56a8gyf

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe