PubChemLite - Chembl354207 (C23H26N4O9)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=C(C(=CC(=C2)C(=O)C3=C(C(=C(C=C3)[N+](=O)[O-])O)CN4CCOCC4)[N+](=O)[O-])O

InChI

InChI=1S/C23H26N4O9/c28-21(15-11-16(13-24-3-7-35-8-4-24)22(29)20(12-15)27(33)34)17-1-2-19(26(31)32)23(30)18(17)14-25-5-9-36-10-6-25/h1-2,11-12,29-30H,3-10,13-14H2

InChIKey

PIWKXOCYMPMSGN-UHFFFAOYSA-N

Compound name

[3-hydroxy-2-(morpholin-4-ylmethyl)-4-nitrophenyl]-[4-hydroxy-3-(morpholin-4-ylmethyl)-5-nitrophenyl]methanone

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]+	503.17726	216.1
[M+Na]+	525.15920	213.2
[M-H]-	501.16270	222.9
[M+NH4]+	520.20380	212.1
[M+K]+	541.13314	203.7
[M+H-H2O]+	485.16724	211.6
[M+HCOO]-	547.16818	224.6
[M+CH3COO]-	561.18383	226.3
[M+Na-2H]-	523.14465	219.4
[M]+	502.16943	207.7
[M]-	502.17053	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17726

216.1

[M+Na]+

525.15920

213.2

[M-H]-

501.16270

222.9

[M+NH4]+

520.20380

212.1

[M+K]+

541.13314

203.7

[M+H-H2O]+

485.16724

211.6

[M+HCOO]-

547.16818

224.6

[M+CH3COO]-

561.18383

226.3

[M+Na-2H]-

523.14465

219.4

[M]+

502.16943

207.7

[M]-

502.17053

207.7

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

Chembl354207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe