PubChemLite - 3etazttp (C12H20N5O13P3)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])C

InChI

InChI=1S/C12H20N5O13P3/c1-3-16-11(18)7(2)5-17(12(16)19)10-4-8(14-15-13)9(28-10)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h5,8-10H,3-4,6H2,1-2H3,(H,23,24)(H,25,26)(H2,20,21,22)/t8-,9+,10+/m0/s1

InChIKey

YSSCKGIAOOLZFY-IVZWLZJFSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	536.03432	220.8
[M+Na]+	558.01626	232.1
[M-H]-	534.01976	235.0
[M+NH4]+	553.06086	230.9
[M+K]+	573.99020	215.1
[M+H-H2O]+	518.02430	191.8
[M+HCOO]-	580.02524	252.6
[M+CH3COO]-	594.04089	236.6
[M+Na-2H]-	556.00171	216.2
[M]+	535.02649	207.3
[M]-	535.02759	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.03432

220.8

[M+Na]+

558.01626

232.1

[M-H]-

534.01976

235.0

[M+NH4]+

553.06086

230.9

[M+K]+

573.99020

215.1

[M+H-H2O]+

518.02430

191.8

[M+HCOO]-

580.02524

252.6

[M+CH3COO]-

594.04089

236.6

[M+Na-2H]-

556.00171

216.2

[M]+

535.02649

207.3

[M]-

535.02759

207.3

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

3etazttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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