PubChemLite - Tfac-phenylalanyl-azt (C19H22N6O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(CC3=CC=CC=C3)N)N=[N+]=[N-]

InChI

InChI=1S/C19H22N6O5/c1-11-9-25(19(28)22-17(11)26)16-8-14(23-24-21)15(30-16)10-29-18(27)13(20)7-12-5-3-2-4-6-12/h2-6,9,13-16H,7-8,10,20H2,1H3,(H,22,26,28)/t13?,14-,15+,16+/m0/s1

InChIKey

PKAOQOIAVDVUAX-JAAVRUMLSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-phenylpropanoate

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]+	415.17244	196.3
[M+Na]+	437.15438	200.0
[M-H]-	413.15788	205.2
[M+NH4]+	432.19898	202.4
[M+K]+	453.12832	192.3
[M+H-H2O]+	397.16242	189.4
[M+HCOO]-	459.16336	219.3
[M+CH3COO]-	473.17901	226.2
[M+Na-2H]-	435.13983	199.5
[M]+	414.16461	193.4
[M]-	414.16571	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.17244

196.3

[M+Na]+

437.15438

200.0

[M-H]-

413.15788

205.2

[M+NH4]+

432.19898

202.4

[M+K]+

453.12832

192.3

[M+H-H2O]+

397.16242

189.4

[M+HCOO]-

459.16336

219.3

[M+CH3COO]-

473.17901

226.2

[M+Na-2H]-

435.13983

199.5

[M]+

414.16461

193.4

[M]-

414.16571

193.4

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

Tfac-phenylalanyl-azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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