PubChemLite - 3iprazttp (C13H22N5O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)C(C)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/C13H22N5O13P3/c1-7(2)18-12(19)8(3)5-17(13(18)20)11-4-9(15-16-14)10(29-11)6-28-33(24,25)31-34(26,27)30-32(21,22)23/h5,7,9-11H,4,6H2,1-3H3,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,10+,11+/m0/s1

InChIKey

GJDJVGOWBGOOPT-HBNTYKKESA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-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]+	550.04998	201.8
[M+Na]+	572.03192	206.8
[M-H]-	548.03542	238.5
[M+NH4]+	567.07652	234.7
[M+K]+	588.00586	201.2
[M+H-H2O]+	532.03996	190.2
[M+HCOO]-	594.04090	252.3
[M+CH3COO]-	608.05655	240.1
[M+Na-2H]-	570.01737	219.0
[M]+	549.04215	211.1
[M]-	549.04325	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.04998

201.8

[M+Na]+

572.03192

206.8

[M-H]-

548.03542

238.5

[M+NH4]+

567.07652

234.7

[M+K]+

588.00586

201.2

[M+H-H2O]+

532.03996

190.2

[M+HCOO]-

594.04090

252.3

[M+CH3COO]-

608.05655

240.1

[M+Na-2H]-

570.01737

219.0

[M]+

549.04215

211.1

[M]-

549.04325

211.1

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

3iprazttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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