PubChemLite - Mls002702120 (C27H30N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C=CC(=CC2=N1)[N+](=O)[O-])NCCCCCCCNC3=C4C=CC(=CC4=NC(=C3)C)[N+](=O)[O-]

InChI

InChI=1S/C27H30N6O4/c1-18-14-24(22-10-8-20(32(34)35)16-26(22)30-18)28-12-6-4-3-5-7-13-29-25-15-19(2)31-27-17-21(33(36)37)9-11-23(25)27/h8-11,14-17H,3-7,12-13H2,1-2H3,(H,28,30)(H,29,31)

InChIKey

SERWLEHIUCZSFH-UHFFFAOYSA-N

Compound name

N,N'-bis(2-methyl-7-nitroquinolin-4-yl)heptane-1,7-diamine

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]+	503.24013	219.8
[M+Na]+	525.22207	221.4
[M-H]-	501.22557	224.5
[M+NH4]+	520.26667	222.5
[M+K]+	541.19601	206.9
[M+H-H2O]+	485.23011	215.1
[M+HCOO]-	547.23105	239.6
[M+CH3COO]-	561.24670	240.4
[M+Na-2H]-	523.20752	229.1
[M]+	502.23230	219.9
[M]-	502.23340	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24013

219.8

[M+Na]+

525.22207

221.4

[M-H]-

501.22557

224.5

[M+NH4]+

520.26667

222.5

[M+K]+

541.19601

206.9

[M+H-H2O]+

485.23011

215.1

[M+HCOO]-

547.23105

239.6

[M+CH3COO]-

561.24670

240.4

[M+Na-2H]-

523.20752

229.1

[M]+

502.23230

219.9

[M]-

502.23340

219.9

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

Mls002702120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe