PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl n-(3-carboxypropyl) carbamate (C15H20N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H20N6O7/c1-8-6-21(15(26)17-14(8)25)12-5-9(18-20-16)10(28-12)7-27-19-11(22)3-2-4-13(23)24/h6,9-10,12H,2-5,7H2,1H3,(H,19,22)(H,23,24)(H,17,25,26)/t9-,10+,12+/m0/s1

InChIKey

UOMBXGRHSZCXTJ-HOSYDEDBSA-N

Compound name

5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-5-oxopentanoic 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]+	397.14662	186.6
[M+Na]+	419.12856	190.4
[M-H]-	395.13206	191.7
[M+NH4]+	414.17316	193.3
[M+K]+	435.10250	184.2
[M+H-H2O]+	379.13660	181.2
[M+HCOO]-	441.13754	209.4
[M+CH3COO]-	455.15319	220.2
[M+Na-2H]-	417.11401	190.9
[M]+	396.13879	185.9
[M]-	396.13989	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14662

186.6

[M+Na]+

419.12856

190.4

[M-H]-

395.13206

191.7

[M+NH4]+

414.17316

193.3

[M+K]+

435.10250

184.2

[M+H-H2O]+

379.13660

181.2

[M+HCOO]-

441.13754

209.4

[M+CH3COO]-

455.15319

220.2

[M+Na-2H]-

417.11401

190.9

[M]+

396.13879

185.9

[M]-

396.13989

185.9

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-carboxypropyl) carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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