PubChemLite - 3buazttp (C14H24N5O13P3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=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/C14H24N5O13P3/c1-3-4-5-18-13(20)9(2)7-19(14(18)21)12-6-10(16-17-15)11(30-12)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h7,10-12H,3-6,8H2,1-2H3,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12+/m0/s1

InChIKey

XHJGTEXOZGXKME-QJPTWQEYSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(3-butyl-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]+	564.06563	228.2
[M+Na]+	586.04757	239.0
[M-H]-	562.05107	241.7
[M+NH4]+	581.09217	238.1
[M+K]+	602.02151	222.9
[M+H-H2O]+	546.05561	198.9
[M+HCOO]-	608.05655	259.2
[M+CH3COO]-	622.07220	242.3
[M+Na-2H]-	584.03302	222.8
[M]+	563.05780	221.0
[M]-	563.05890	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.06563

228.2

[M+Na]+

586.04757

239.0

[M-H]-

562.05107

241.7

[M+NH4]+

581.09217

238.1

[M+K]+

602.02151

222.9

[M+H-H2O]+

546.05561

198.9

[M+HCOO]-

608.05655

259.2

[M+CH3COO]-

622.07220

242.3

[M+Na-2H]-

584.03302

222.8

[M]+

563.05780

221.0

[M]-

563.05890

221.0

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

3buazttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe