PubChemLite - Nsc681957 (C22H27N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC2C(/C(=N/OC)/C3=C2C=CS3)O

InChI

InChI=1S/C22H27N3O5S/c1-22(2,3)30-21(28)23-15(12-13-8-6-5-7-9-13)20(27)24-16-14-10-11-31-19(14)17(18(16)26)25-29-4/h5-11,15-16,18,26H,12H2,1-4H3,(H,23,28)(H,24,27)/b25-17-

InChIKey

JDHFUGJVMSDXFK-UQQQWYQISA-N

Compound name

tert-butyl N-[1-[[(6Z)-5-hydroxy-6-methoxyimino-4,5-dihydrocyclopenta[b]thiophen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]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]+	446.17442	207.1
[M+Na]+	468.15636	209.7
[M-H]-	444.15986	214.4
[M+NH4]+	463.20096	220.2
[M+K]+	484.13030	207.8
[M+H-H2O]+	428.16440	200.7
[M+HCOO]-	490.16534	223.5
[M+CH3COO]-	504.18099	233.9
[M+Na-2H]-	466.14181	205.6
[M]+	445.16659	212.0
[M]-	445.16769	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17442

207.1

[M+Na]+

468.15636

209.7

[M-H]-

444.15986

214.4

[M+NH4]+

463.20096

220.2

[M+K]+

484.13030

207.8

[M+H-H2O]+

428.16440

200.7

[M+HCOO]-

490.16534

223.5

[M+CH3COO]-

504.18099

233.9

[M+Na-2H]-

466.14181

205.6

[M]+

445.16659

212.0

[M]-

445.16769

212.0

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

Nsc681957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe