Ns00117506 (C24H27ClN3O7)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl)C5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H26ClN3O7/c1-28(23-20(31)18(29)19(30)21(35-23)24(32)33)10-8-27(9-11-28)22-14-12-13(25)6-7-16(14)34-17-5-3-2-4-15(17)26-22/h2-7,12,18-21,23,29-31H,8-11H2,1H3/p+1

InChIKey

LQIYQWUFVYHRTJ-UHFFFAOYSA-O

Compound name

6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-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]+	505.161026	219.5
[M+Na]+	527.142968	225.0
[M-H]-	503.146474	224.0
[M+NH4]+	522.187573	221.1
[M+K]+	543.116908	221.1
[M+H-H2O]+	487.151010	210.3
[M+HCOO]-	549.151951	216.5
[M+CH3COO]-	563.167601	226.1
[M+Na-2H]-	525.128416	220.9
[M]+	504.15320142	214.2
[M]-	504.15429858	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.161026

219.5

[M+Na]+

527.142968

225.0

[M-H]-

503.146474

224.0

[M+NH4]+

522.187573

221.1

[M+K]+

543.116908

221.1

[M+H-H2O]+

487.151010

210.3

[M+HCOO]-

549.151951

216.5

[M+CH3COO]-

563.167601

226.1

[M+Na-2H]-

525.128416

220.9

[M]+

504.15320142

214.2

[M]-

504.15429858

214.2

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

Ns00117506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe