PubChemLite - 480452-36-6 (C21H30ClN5O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1NC(=O)C(=O)NC2=NC=C(C=C2)Cl)C(=O)N(C)C

InChI

InChI=1S/C21H30ClN5O5/c1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16/h7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29)/t12-,14-,15+/m0/s1

InChIKey

YJDLJNAWLBVIRF-AEGPPILISA-N

Compound name

tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloropyridin-2-yl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]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]+	468.20082	209.1
[M+Na]+	490.18276	210.0
[M-H]-	466.18626	214.8
[M+NH4]+	485.22736	216.1
[M+K]+	506.15670	209.4
[M+H-H2O]+	450.19080	200.8
[M+HCOO]-	512.19174	222.2
[M+CH3COO]-	526.20739	244.8
[M+Na-2H]-	488.16821	207.0
[M]+	467.19299	210.0
[M]-	467.19409	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.20082

209.1

[M+Na]+

490.18276

210.0

[M-H]-

466.18626

214.8

[M+NH4]+

485.22736

216.1

[M+K]+

506.15670

209.4

[M+H-H2O]+

450.19080

200.8

[M+HCOO]-

512.19174

222.2

[M+CH3COO]-

526.20739

244.8

[M+Na-2H]-

488.16821

207.0

[M]+

467.19299

210.0

[M]-

467.19409

210.0

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

480452-36-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe