PubChemLite - Remdesivir (C27H35N6O8P)

Structural Information

Molecular Formula

SMILES

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4

InChI

InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1

InChIKey

RWWYLEGWBNMMLJ-YSOARWBDSA-N

Compound name

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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]+	603.23268	229.3
[M+Na]+	625.21462	231.6
[M-H]-	601.21812	230.1
[M+NH4]+	620.25922	229.1
[M+K]+	641.18856	230.5
[M+H-H2O]+	585.22266	211.3
[M+HCOO]-	647.22360	241.7
[M+CH3COO]-	661.23925	263.8
[M+Na-2H]-	623.20007	225.2
[M]+	602.22485	228.2
[M]-	602.22595	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.23268

229.3

[M+Na]+

625.21462

231.6

[M-H]-

601.21812

230.1

[M+NH4]+

620.25922

229.1

[M+K]+

641.18856

230.5

[M+H-H2O]+

585.22266

211.3

[M+HCOO]-

647.22360

241.7

[M+CH3COO]-

661.23925

263.8

[M+Na-2H]-

623.20007

225.2

[M]+

602.22485

228.2

[M]-

602.22595

228.2

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

Remdesivir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe