PubChemLite - Emtricitabine menthyl ester (C18H26FN3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2O[C@@H](CS2)N3C=C(C(=NC3=O)N)F)C(C)C

InChI

InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14+,17-/m1/s1

InChIKey

AUTCQXVTOIJYOT-KKVJTYSWSA-N

Compound name

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

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]+	400.17008	194.0
[M+Na]+	422.15202	199.4
[M-H]-	398.15552	199.8
[M+NH4]+	417.19662	202.9
[M+K]+	438.12596	196.5
[M+H-H2O]+	382.16006	184.9
[M+HCOO]-	444.16100	202.1
[M+CH3COO]-	458.17665	223.3
[M+Na-2H]-	420.13747	186.3
[M]+	399.16225	192.5
[M]-	399.16335	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.17008

194.0

[M+Na]+

422.15202

199.4

[M-H]-

398.15552

199.8

[M+NH4]+

417.19662

202.9

[M+K]+

438.12596

196.5

[M+H-H2O]+

382.16006

184.9

[M+HCOO]-

444.16100

202.1

[M+CH3COO]-

458.17665

223.3

[M+Na-2H]-

420.13747

186.3

[M]+

399.16225

192.5

[M]-

399.16335

192.5

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

Emtricitabine menthyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe