PubChemLite - Chembl105606 (C28H34N6O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=NC=N2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C28H34N6O4/c1-2-15-33(28(35)38-20-23-8-10-27(11-9-23)34(36)37)26-13-17-31(18-14-26)16-12-25(19-32-22-29-21-30-32)24-6-4-3-5-7-24/h2-11,21-22,25-26H,1,12-20H2

InChIKey

IDGQZNYHJUDSLV-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[3-phenyl-4-(1,2,4-triazol-1-yl)butyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	519.27144	222.6
[M+Na]+	541.25338	219.9
[M-H]-	517.25688	229.3
[M+NH4]+	536.29798	222.0
[M+K]+	557.22732	211.0
[M+H-H2O]+	501.26142	212.0
[M+HCOO]-	563.26236	236.7
[M+CH3COO]-	577.27801	241.1
[M+Na-2H]-	539.23883	222.4
[M]+	518.26361	218.7
[M]-	518.26471	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.27144

222.6

[M+Na]+

541.25338

219.9

[M-H]-

517.25688

229.3

[M+NH4]+

536.29798

222.0

[M+K]+

557.22732

211.0

[M+H-H2O]+

501.26142

212.0

[M+HCOO]-

563.26236

236.7

[M+CH3COO]-

577.27801

241.1

[M+Na-2H]-

539.23883

222.4

[M]+

518.26361

218.7

[M]-

518.26471

218.7

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

Chembl105606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe