PubChemLite - Nsc693861 (C22H28N2O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(C2=C(CC1(O)OCC)NNC2=O)C3=CC(=C(C=C3)OCC=C)OC

InChI

InChI=1S/C22H28N2O7/c1-5-10-30-15-9-8-13(11-16(15)28-4)17-18-14(23-24-20(18)25)12-22(27,31-7-3)19(17)21(26)29-6-2/h5,8-9,11,17,19,27H,1,6-7,10,12H2,2-4H3,(H2,23,24,25)

InChIKey

SNBPENMFILLKFM-UHFFFAOYSA-N

Compound name

ethyl 6-ethoxy-6-hydroxy-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

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]+	433.19692	200.5
[M+Na]+	455.17886	207.0
[M-H]-	431.18236	201.6
[M+NH4]+	450.22346	210.3
[M+K]+	471.15280	202.6
[M+H-H2O]+	415.18690	192.7
[M+HCOO]-	477.18784	213.2
[M+CH3COO]-	491.20349	222.5
[M+Na-2H]-	453.16431	198.7
[M]+	432.18909	204.6
[M]-	432.19019	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.19692

200.5

[M+Na]+

455.17886

207.0

[M-H]-

431.18236

201.6

[M+NH4]+

450.22346

210.3

[M+K]+

471.15280

202.6

[M+H-H2O]+

415.18690

192.7

[M+HCOO]-

477.18784

213.2

[M+CH3COO]-

491.20349

222.5

[M+Na-2H]-

453.16431

198.7

[M]+

432.18909

204.6

[M]-

432.19019

204.6

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

Nsc693861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe