PubChemLite - 142644-39-1 (C11H18N5O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C11H18N5O13P3/c1-6-4-16(11(18)15(2)10(6)17)9-3-7(13-14-12)8(27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,7-9H,3,5H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey

BCKSKZMQRQEMCL-DJLDLDEBSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(3,5-dimethyl-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]+	522.01868	197.0
[M+Na]+	544.00062	228.6
[M-H]-	520.00412	231.7
[M+NH4]+	539.04522	227.2
[M+K]+	559.97456	197.0
[M+H-H2O]+	504.00866	185.7
[M+HCOO]-	566.00960	249.4
[M+CH3COO]-	580.02525	233.8
[M+Na-2H]-	541.98607	212.9
[M]+	521.01085	204.0
[M]-	521.01195	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.01868

197.0

[M+Na]+

544.00062

228.6

[M-H]-

520.00412

231.7

[M+NH4]+

539.04522

227.2

[M+K]+

559.97456

197.0

[M+H-H2O]+

504.00866

185.7

[M+HCOO]-

566.00960

249.4

[M+CH3COO]-

580.02525

233.8

[M+Na-2H]-

541.98607

212.9

[M]+

521.01085

204.0

[M]-

521.01195

204.0

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

142644-39-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe