PubChemLite - Jtv-506 (C19H22N4O5)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C=CC(=N1)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C#N)(COC)COC)O

InChI

InChI=1S/C19H22N4O5/c1-23-16(24)7-6-15(22-23)21-17-13-8-12(9-20)4-5-14(13)28-19(10-26-2,11-27-3)18(17)25/h4-8,17-18,25H,10-11H2,1-3H3,(H,21,22)/t17-,18+/m1/s1

InChIKey

FMCCXEOPBHXPAO-MSOLQXFVSA-N

Compound name

(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile

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]+	387.16631	190.3
[M+Na]+	409.14825	202.2
[M+NH4]+	404.19285	192.9
[M+K]+	425.12219	191.9
[M-H]-	385.15175	186.0
[M+Na-2H]-	407.13370	192.5
[M]+	386.15848	189.9
[M]-	386.15958	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.16631

190.3

[M+Na]+

409.14825

202.2

[M+NH4]+

404.19285

192.9

[M+K]+

425.12219

191.9

[M-H]-

385.15175

186.0

[M+Na-2H]-

407.13370

192.5

[M]+

386.15848

189.9

[M]-

386.15958

189.9

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

Jtv-506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe