PubChemLite - Chembl518877 (C27H28N4O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C27H28N4O8/c1-27(2,3)30-14-17(26(34)35)24(32)16-12-20(31(36)37)19(13-18(16)30)28-8-10-29(11-9-28)25(33)23-15-38-21-6-4-5-7-22(21)39-23/h4-7,12-14,23H,8-11,15H2,1-3H3,(H,34,35)

InChIKey

QGZQTXGWGPGTEV-UHFFFAOYSA-N

Compound name

1-tert-butyl-7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylic acid

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]+	537.19801	225.2
[M+Na]+	559.17995	226.7
[M-H]-	535.18345	231.5
[M+NH4]+	554.22455	222.4
[M+K]+	575.15389	221.5
[M+H-H2O]+	519.18799	216.7
[M+HCOO]-	581.18893	229.1
[M+CH3COO]-	595.20458	243.1
[M+Na-2H]-	557.16540	229.0
[M]+	536.19018	222.4
[M]-	536.19128	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19801

225.2

[M+Na]+

559.17995

226.7

[M-H]-

535.18345

231.5

[M+NH4]+

554.22455

222.4

[M+K]+

575.15389

221.5

[M+H-H2O]+

519.18799

216.7

[M+HCOO]-

581.18893

229.1

[M+CH3COO]-

595.20458

243.1

[M+Na-2H]-

557.16540

229.0

[M]+

536.19018

222.4

[M]-

536.19128

222.4

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

Chembl518877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe