PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl n-[3-(tert-butyoxycarbonyl)propyl] carbamate (C19H28N6O7)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CONC(=O)CCCC(=O)OC(C)(C)C)N=[N+]=[N-]

InChI

InChI=1S/C19H28N6O7/c1-11-9-25(18(29)21-17(11)28)15-8-12(22-24-20)13(31-15)10-30-23-14(26)6-5-7-16(27)32-19(2,3)4/h9,12-13,15H,5-8,10H2,1-4H3,(H,23,26)(H,21,28,29)/t12-,13+,15+/m0/s1

InChIKey

ZLSQSHFNPOBDRD-GZBFAFLISA-N

Compound name

tert-butyl 5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-5-oxopentanoate

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]+	453.20921	205.0
[M+Na]+	475.19115	207.9
[M-H]-	451.19465	211.2
[M+NH4]+	470.23575	210.4
[M+K]+	491.16509	202.4
[M+H-H2O]+	435.19919	199.7
[M+HCOO]-	497.20013	226.4
[M+CH3COO]-	511.21578	233.1
[M+Na-2H]-	473.17660	209.6
[M]+	452.20138	206.7
[M]-	452.20248	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.20921

205.0

[M+Na]+

475.19115

207.9

[M-H]-

451.19465

211.2

[M+NH4]+

470.23575

210.4

[M+K]+

491.16509

202.4

[M+H-H2O]+

435.19919

199.7

[M+HCOO]-

497.20013

226.4

[M+CH3COO]-

511.21578

233.1

[M+Na-2H]-

473.17660

209.6

[M]+

452.20138

206.7

[M]-

452.20248

206.7

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

3'-azido-3'-deoxythymidin-5'-yl n-[3-(tert-butyoxycarbonyl)propyl] carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe