PubChemLite - 1350800-76-8 (C18H25N3O2)

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)N

InChI

InChI=1S/C18H25N3O2/c19-15-13-3-11-2-12(11)21(13)16(22)14(20-15)17-4-9-1-10(5-17)7-18(23,6-9)8-17/h9-14,23H,1-8H2,(H2,19,20)/t9?,10?,11-,12-,13+,14+,17?,18?/m0/s1

InChIKey

BSTUQELPQUGWCG-YGADWWLDSA-N

Compound name

(2S,4S,6R,9S)-7-amino-9-(3-hydroxy-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]+	316.20195	170.6
[M+Na]+	338.18389	175.7
[M-H]-	314.18739	166.2
[M+NH4]+	333.22849	188.0
[M+K]+	354.15783	168.5
[M+H-H2O]+	298.19193	161.4
[M+HCOO]-	360.19287	168.2
[M+CH3COO]-	374.20852	175.9
[M+Na-2H]-	336.16934	176.0
[M]+	315.19412	170.1
[M]-	315.19522	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.20195

170.6

[M+Na]+

338.18389

175.7

[M-H]-

314.18739

166.2

[M+NH4]+

333.22849

188.0

[M+K]+

354.15783

168.5

[M+H-H2O]+

298.19193

161.4

[M+HCOO]-

360.19287

168.2

[M+CH3COO]-

374.20852

175.9

[M+Na-2H]-

336.16934

176.0

[M]+

315.19412

170.1

[M]-

315.19522

170.1

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

1350800-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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