64670-44-6 (C19H24N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NNC2=O)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14,16,24H,5,9H2,1-4H3,(H2,20,21,22)/t14-,16-,19-/m0/s1

InChIKey

JWMBRHXWZASKPP-QOKNQOGYSA-N

Compound name

ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-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]+	377.170696	186.7
[M+Na]+	399.152638	194.7
[M-H]-	375.156144	188.5
[M+NH4]+	394.197243	199.2
[M+K]+	415.126578	190.6
[M+H-H2O]+	359.160680	179.6
[M+HCOO]-	421.161621	200.2
[M+CH3COO]-	435.177271	212.1
[M+Na-2H]-	397.138086	186.0
[M]+	376.16287142	189.2
[M]-	376.16396858	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.170696

186.7

[M+Na]+

399.152638

194.7

[M-H]-

375.156144

188.5

[M+NH4]+

394.197243

199.2

[M+K]+

415.126578

190.6

[M+H-H2O]+

359.160680

179.6

[M+HCOO]-

421.161621

200.2

[M+CH3COO]-

435.177271

212.1

[M+Na-2H]-

397.138086

186.0

[M]+

376.16287142

189.2

[M]-

376.16396858

189.2

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

64670-44-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe