2-benzyl-5-hydroxy-4-(7-methoxy-1,1-dioxo-4a,8a-dihydro-2h-1$l^{6},2,4-benzothiadiazin-3-yl)-6-pyrrolidin-1-yl-pyridazin-3-one (C23H25N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC2C(C=C1)N=C(NS2(=O)=O)C3=C(C(=NN(C3=O)CC4=CC=CC=C4)N5CCCC5)O

InChI

InChI=1S/C23H25N5O5S/c1-33-16-9-10-17-18(13-16)34(31,32)26-21(24-17)19-20(29)22(27-11-5-6-12-27)25-28(23(19)30)14-15-7-3-2-4-8-15/h2-4,7-10,13,17-18,29H,5-6,11-12,14H2,1H3,(H,24,26)

InChIKey

UCXJDTDQDIYPPI-UHFFFAOYSA-N

Compound name

2-benzyl-5-hydroxy-4-(7-methoxy-1,1-dioxo-4a,8a-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)-6-pyrrolidin-1-ylpyridazin-3-one

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]+	484.164926	212.9
[M+Na]+	506.146868	221.5
[M-H]-	482.150374	218.0
[M+NH4]+	501.191473	217.0
[M+K]+	522.120808	213.9
[M+H-H2O]+	466.154910	201.9
[M+HCOO]-	528.155851	218.6
[M+CH3COO]-	542.171501	218.9
[M+Na-2H]-	504.132316	211.2
[M]+	483.15710142	213.2
[M]-	483.15819858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.164926

212.9

[M+Na]+

506.146868

221.5

[M-H]-

482.150374

218.0

[M+NH4]+

501.191473

217.0

[M+K]+

522.120808

213.9

[M+H-H2O]+

466.154910

201.9

[M+HCOO]-

528.155851

218.6

[M+CH3COO]-

542.171501

218.9

[M+Na-2H]-

504.132316

211.2

[M]+

483.15710142

213.2

[M]-

483.15819858

213.2

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

2-benzyl-5-hydroxy-4-(7-methoxy-1,1-dioxo-4a,8a-dihydro-2h-1$l^{6},2,4-benzothiadiazin-3-yl)-6-pyrrolidin-1-yl-pyridazin-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe