PubChemLite - Schembl2109432 (C20H29N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC34CC5CC(C3)CC(C5)(C4)N)C(=O)O)C

InChI

InChI=1S/C20H29N3O4S/c1-18(2)14(17(26)27)23-15(25)13(16(23)28-18)22-12(24)8-19-4-10-3-11(5-19)7-20(21,6-10)9-19/h10-11,13-14,16H,3-9,21H2,1-2H3,(H,22,24)(H,26,27)/t10?,11?,13-,14+,16-,19?,20?/m1/s1

InChIKey

UMVWJFCAGSNHBV-ROBXJVBQSA-N

Compound name

(2S,5R,6R)-6-[[2-(3-amino-1-adamantyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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]+	408.19515	205.7
[M+Na]+	430.17709	203.8
[M-H]-	406.18059	199.2
[M+NH4]+	425.22169	219.8
[M+K]+	446.15103	204.0
[M+H-H2O]+	390.18513	195.3
[M+HCOO]-	452.18607	199.3
[M+CH3COO]-	466.20172	207.9
[M+Na-2H]-	428.16254	209.0
[M]+	407.18732	215.2
[M]-	407.18842	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19515

205.7

[M+Na]+

430.17709

203.8

[M-H]-

406.18059

199.2

[M+NH4]+

425.22169

219.8

[M+K]+

446.15103

204.0

[M+H-H2O]+

390.18513

195.3

[M+HCOO]-

452.18607

199.3

[M+CH3COO]-

466.20172

207.9

[M+Na-2H]-

428.16254

209.0

[M]+

407.18732

215.2

[M]-

407.18842

215.2

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

Schembl2109432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe