PubChemLite - 1429782-94-4 (C18H25N3O5S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)OS(=O)(=O)O)N

InChI

InChI=1S/C18H25N3O5S/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(6-10,9-17)26-27(23,24)25/h10-15H,1-7,9,20H2,(H,23,24,25)/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

InChIKey

BNWBSJYZDBLPKL-SGTAVMJGSA-N

Compound name

[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] hydrogen sulfate

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]+	396.15878	190.0
[M+Na]+	418.14072	200.7
[M-H]-	394.14422	187.5
[M+NH4]+	413.18532	205.4
[M+K]+	434.11466	188.3
[M+H-H2O]+	378.14876	184.5
[M+HCOO]-	440.14970	184.8
[M+CH3COO]-	454.16535	195.3
[M+Na-2H]-	416.12617	198.6
[M]+	395.15095	193.0
[M]-	395.15205	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.15878

190.0

[M+Na]+

418.14072

200.7

[M-H]-

394.14422

187.5

[M+NH4]+

413.18532

205.4

[M+K]+

434.11466

188.3

[M+H-H2O]+

378.14876

184.5

[M+HCOO]-

440.14970

184.8

[M+CH3COO]-

454.16535

195.3

[M+Na-2H]-

416.12617

198.6

[M]+

395.15095

193.0

[M]-

395.15205

193.0

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

1429782-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe