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]+	489.153546	215.8
[M+Na]+	511.135488	221.3
[M-H]-	487.138994	217.2
[M+NH4]+	506.180093	215.9
[M+K]+	527.109428	220.8
[M+H-H2O]+	471.143530	203.9
[M+HCOO]-	533.144471	212.0
[M+CH3COO]-	547.160121	219.1
[M+Na-2H]-	509.120936	213.4
[M]+	488.14572142	208.7
[M]-	488.14681858	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.153546

215.8

[M+Na]+

511.135488

221.3

[M-H]-

487.138994

217.2

[M+NH4]+

506.180093

215.9

[M+K]+

527.109428

220.8

[M+H-H2O]+

471.143530

203.9

[M+HCOO]-

533.144471

212.0

[M+CH3COO]-

547.160121

219.1

[M+Na-2H]-

509.120936

213.4

[M]+

488.14572142

208.7

[M]-

488.14681858

208.7

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