Biotinyl p-nitroaniline (C16H20N4O4S)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2

InChI

InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1

InChIKey

PORZMUYPQKOFQY-YDHLFZDLSA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-nitrophenyl)pentanamide

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]+	365.127776	181.2
[M+Na]+	387.109718	183.8
[M-H]-	363.113224	183.2
[M+NH4]+	382.154323	193.1
[M+K]+	403.083658	174.6
[M+H-H2O]+	347.117760	178.6
[M+HCOO]-	409.118701	193.2
[M+CH3COO]-	423.134351	202.9
[M+Na-2H]-	385.095166	181.1
[M]+	364.11995142	176.4
[M]-	364.12104858	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.127776

181.2

[M+Na]+

387.109718

183.8

[M-H]-

363.113224

183.2

[M+NH4]+

382.154323

193.1

[M+K]+

403.083658

174.6

[M+H-H2O]+

347.117760

178.6

[M+HCOO]-

409.118701

193.2

[M+CH3COO]-

423.134351

202.9

[M+Na-2H]-

385.095166

181.1

[M]+

364.11995142

176.4

[M]-

364.12104858

176.4

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

Biotinyl p-nitroaniline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe