PubChemLite - Ns00117500 (C23H25ClN4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2C(C(C(C(O2)C(=O)O)O)O)O)C3=NC4=C(C=CC(=C4)Cl)NC5=CC=CC=C53

InChI

InChI=1S/C23H25ClN4O6/c24-12-5-6-15-16(11-12)26-21(13-3-1-2-4-14(13)25-15)27-7-9-28(10-8-27)22-19(31)17(29)18(30)20(34-22)23(32)33/h1-6,11,17-20,22,25,29-31H,7-10H2,(H,32,33)

InChIKey

LJGGFKKXPBOVDL-UHFFFAOYSA-N

Compound name

6-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-3,4,5-trihydroxyoxane-2-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]+	489.15355	218.2
[M+Na]+	511.13549	228.4
[M+NH4]+	506.18009	221.1
[M+K]+	527.10943	225.1
[M-H]-	487.13899	220.4
[M+Na-2H]-	509.12094	218.1
[M]+	488.14572	220.2
[M]-	488.14682	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.15355

218.2

[M+Na]+

511.13549

228.4

[M+NH4]+

506.18009

221.1

[M+K]+

527.10943

225.1

[M-H]-

487.13899

220.4

[M+Na-2H]-

509.12094

218.1

[M]+

488.14572

220.2

[M]-

488.14682

220.2

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

Ns00117500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe