Emtricitabine-2'-o-glucuronide (C14H18FN3O9S)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](S1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)N3C=C(C(=NC3=O)N)F

InChI

InChI=1S/C14H18FN3O9S/c15-4-1-18(14(24)17-11(4)16)5-3-28-6(26-5)2-25-13-9(21)7(19)8(20)10(27-13)12(22)23/h1,5-10,13,19-21H,2-3H2,(H,22,23)(H2,16,17,24)/t5-,6+,7-,8-,9+,10-,13+/m0/s1

InChIKey

KLILDKWVMCMYID-ANAKBQEJSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	424.082046	190.7
[M+Na]+	446.063988	196.0
[M-H]-	422.067494	192.7
[M+NH4]+	441.108593	194.2
[M+K]+	462.037928	194.7
[M+H-H2O]+	406.072030	182.8
[M+HCOO]-	468.072971	194.9
[M+CH3COO]-	482.088621	219.3
[M+Na-2H]-	444.049436	185.4
[M]+	423.07422142	190.0
[M]-	423.07531858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.082046

190.7

[M+Na]+

446.063988

196.0

[M-H]-

422.067494

192.7

[M+NH4]+

441.108593

194.2

[M+K]+

462.037928

194.7

[M+H-H2O]+

406.072030

182.8

[M+HCOO]-

468.072971

194.9

[M+CH3COO]-

482.088621

219.3

[M+Na-2H]-

444.049436

185.4

[M]+

423.07422142

190.0

[M]-

423.07531858

190.0

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

Emtricitabine-2'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe