PubChemLite - Nip-142 (C23H27N3O6)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@H](C2=CC(=C(C=C2O1)[N+](=O)[O-])NC(=O)CC3=CC=C(C=C3)OC)NC4CC4)O)C

InChI

InChI=1S/C23H27N3O6/c1-23(2)22(28)21(24-14-6-7-14)16-11-17(18(26(29)30)12-19(16)32-23)25-20(27)10-13-4-8-15(31-3)9-5-13/h4-5,8-9,11-12,14,21-22,24,28H,6-7,10H2,1-3H3,(H,25,27)/t21-,22+/m0/s1

InChIKey

HWADWMAQVCHLHJ-FCHUYYIVSA-N

Compound name

N-[(3R,4S)-4-(cyclopropylamino)-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methoxyphenyl)acetamide

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]+	442.19725	192.4
[M+Na]+	464.17919	197.4
[M-H]-	440.18269	202.1
[M+NH4]+	459.22379	196.7
[M+K]+	480.15313	190.8
[M+H-H2O]+	424.18723	189.0
[M+HCOO]-	486.18817	210.5
[M+CH3COO]-	500.20382	231.1
[M+Na-2H]-	462.16464	197.8
[M]+	441.18942	195.1
[M]-	441.19052	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.19725

192.4

[M+Na]+

464.17919

197.4

[M-H]-

440.18269

202.1

[M+NH4]+

459.22379

196.7

[M+K]+

480.15313

190.8

[M+H-H2O]+

424.18723

189.0

[M+HCOO]-

486.18817

210.5

[M+CH3COO]-

500.20382

231.1

[M+Na-2H]-

462.16464

197.8

[M]+

441.18942

195.1

[M]-

441.19052

195.1

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

Nip-142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe