PubChemLite - Schembl15342689 (C21H30N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCC3=CC=CC=C3

InChI

InChI=1S/C21H30N4O6/c1-21(2,3)31-19(27)22-11-12-29-23-18(26)17-10-9-16-13-24(17)20(28)25(16)30-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,27)(H,23,26)/t16-,17+/m1/s1

InChIKey

MEQZWILNPLMCMK-SJORKVTESA-N

Compound name

tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamate

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]+	435.22380	201.0
[M+Na]+	457.20574	202.4
[M-H]-	433.20924	203.0
[M+NH4]+	452.25034	210.0
[M+K]+	473.17968	201.3
[M+H-H2O]+	417.21378	192.2
[M+HCOO]-	479.21472	214.9
[M+CH3COO]-	493.23037	232.2
[M+Na-2H]-	455.19119	202.4
[M]+	434.21597	203.5
[M]-	434.21707	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.22380

201.0

[M+Na]+

457.20574

202.4

[M-H]-

433.20924

203.0

[M+NH4]+

452.25034

210.0

[M+K]+

473.17968

201.3

[M+H-H2O]+

417.21378

192.2

[M+HCOO]-

479.21472

214.9

[M+CH3COO]-

493.23037

232.2

[M+Na-2H]-

455.19119

202.4

[M]+

434.21597

203.5

[M]-

434.21707

203.5

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

Schembl15342689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe