CID 10364982

Emtricitabine-2'-o-glucuronide

Structural Information

Molecular Formula
C14H18FN3O9S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

423.07477 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08205 190.7
[M+Na]+ 446.06399 196.0
[M-H]- 422.06749 192.7
[M+NH4]+ 441.10859 194.2
[M+K]+ 462.03793 194.7
[M+H-H2O]+ 406.07203 182.8
[M+HCOO]- 468.07297 194.9
[M+CH3COO]- 482.08862 219.3
[M+Na-2H]- 444.04944 185.4
[M]+ 423.07422 190.0
[M]- 423.07532 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.