PubChemLite - Refchem:934152 (C24H31N5O7)

Structural Information

Molecular Formula

SMILES

[2H]C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)C#N)N

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/i7D

InChIKey

RVSSLHFYCSUAHY-QXMJNOOVSA-N

Compound name

[(2R,3R,4R,5R)-5-(4-amino-5-deuteriopyrrolo[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]+	503.23592	214.3
[M+Na]+	525.21786	220.6
[M-H]-	501.22136	216.6
[M+NH4]+	520.26246	220.0
[M+K]+	541.19180	219.6
[M+H-H2O]+	485.22590	199.6
[M+HCOO]-	547.22684	223.5
[M+CH3COO]-	561.24249	251.8
[M+Na-2H]-	523.20331	207.1
[M]+	502.22809	216.4
[M]-	502.22919	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.23592

214.3

[M+Na]+

525.21786

220.6

[M-H]-

501.22136

216.6

[M+NH4]+

520.26246

220.0

[M+K]+

541.19180

219.6

[M+H-H2O]+

485.22590

199.6

[M+HCOO]-

547.22684

223.5

[M+CH3COO]-

561.24249

251.8

[M+Na-2H]-

523.20331

207.1

[M]+

502.22809

216.4

[M]-

502.22919

216.4

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

Refchem:934152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe