Ns00117676 (C24H28ClN4O6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)C5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H27ClN4O6/c1-29(23-20(32)18(30)19(31)21(35-23)24(33)34)10-8-28(9-11-29)22-14-4-2-3-5-15(14)26-16-7-6-13(25)12-17(16)27-22/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H-,26,27,33,34)/p+1

InChIKey

SJZOZBLWKIWHFH-UHFFFAOYSA-O

Compound name

6-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-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]+	504.177016	220.8
[M+Na]+	526.158958	226.2
[M-H]-	502.162464	222.3
[M+NH4]+	521.203563	222.0
[M+K]+	542.132898	219.9
[M+H-H2O]+	486.167000	210.9
[M+HCOO]-	548.167941	216.1
[M+CH3COO]-	562.183591	223.7
[M+Na-2H]-	524.144406	221.5
[M]+	503.16919142	212.6
[M]-	503.17028858	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.177016

220.8

[M+Na]+

526.158958

226.2

[M-H]-

502.162464

222.3

[M+NH4]+

521.203563

222.0

[M+K]+

542.132898

219.9

[M+H-H2O]+

486.167000

210.9

[M+HCOO]-

548.167941

216.1

[M+CH3COO]-

562.183591

223.7

[M+Na-2H]-

524.144406

221.5

[M]+

503.16919142

212.6

[M]-

503.17028858

212.6

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

Ns00117676

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe