PubChemLite - Gs-621763 (C24H31N5O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)OC(=O)C(C)C)OC(=O)C(C)C

InChI

InChI=1S/C24H31N5O7/c1-12(2)21(30)33-9-16-18(34-22(31)13(3)4)19(35-23(32)14(5)6)24(10-25,36-16)17-8-7-15-20(26)27-11-28-29(15)17/h7-8,11-14,16,18-19H,9H2,1-6H3,(H2,26,27,28)/t16-,18-,19-,24+/m1/s1

InChIKey

RVSSLHFYCSUAHY-JQGROFRJSA-N

Compound name

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

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]+	502.22963	213.4
[M+Na]+	524.21157	219.4
[M-H]-	500.21507	215.6
[M+NH4]+	519.25617	219.0
[M+K]+	540.18551	218.4
[M+H-H2O]+	484.21961	198.8
[M+HCOO]-	546.22055	222.5
[M+CH3COO]-	560.23620	250.5
[M+Na-2H]-	522.19702	206.6
[M]+	501.22180	214.9
[M]-	501.22290	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.22963

213.4

[M+Na]+

524.21157

219.4

[M-H]-

500.21507

215.6

[M+NH4]+

519.25617

219.0

[M+K]+

540.18551

218.4

[M+H-H2O]+

484.21961

198.8

[M+HCOO]-

546.22055

222.5

[M+CH3COO]-

560.23620

250.5

[M+Na-2H]-

522.19702

206.6

[M]+

501.22180

214.9

[M]-

501.22290

214.9

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

Gs-621763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe