PubChemLite - Chembl565204 (C23H23N5O6S)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(N=CC=C4)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C23H23N5O6S/c1-12(20(24)30)34-14-6-7-16-17(11-14)35(32,33)27-21(26-16)18-19(29)15-3-2-9-25-22(15)28(23(18)31)10-8-13-4-5-13/h2-3,6-7,9,11-13,29H,4-5,8,10H2,1H3,(H2,24,30)(H,26,27)/t12-/m1/s1

InChIKey

HCZHFDRGYQHYQW-GFCCVEGCSA-N

Compound name

(2R)-2-[[3-[1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]propanamide

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]+	498.14418	218.5
[M+Na]+	520.12612	227.8
[M-H]-	496.12962	221.6
[M+NH4]+	515.17072	217.8
[M+K]+	536.10006	219.9
[M+H-H2O]+	480.13416	210.0
[M+HCOO]-	542.13510	224.7
[M+CH3COO]-	556.15075	223.4
[M+Na-2H]-	518.11157	219.7
[M]+	497.13635	224.4
[M]-	497.13745	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14418

218.5

[M+Na]+

520.12612

227.8

[M-H]-

496.12962

221.6

[M+NH4]+

515.17072

217.8

[M+K]+

536.10006

219.9

[M+H-H2O]+

480.13416

210.0

[M+HCOO]-

542.13510

224.7

[M+CH3COO]-

556.15075

223.4

[M+Na-2H]-

518.11157

219.7

[M]+

497.13635

224.4

[M]-

497.13745

224.4

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

Chembl565204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe