PubChemLite - Schembl6715330 (C12H18N5O14P3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H](C[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C12H18N5O14P3/c1-5(18)14-12-15-9-8(10(20)16-12)13-4-17(9)11-7(19)2-6(29-11)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h4,6-7,11,19H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H2,14,15,16,18,20)/t6-,7+,11+/m0/s1

InChIKey

AJWVOJOWAIESGB-MVKOHCKWSA-N

Compound name

[[(2S,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-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]+	550.01358	199.4
[M+Na]+	571.99552	203.6
[M-H]-	547.99902	194.9
[M+NH4]+	567.04012	199.0
[M+K]+	587.96946	199.5
[M+H-H2O]+	532.00356	184.5
[M+HCOO]-	594.00450	201.7
[M+CH3COO]-	608.02015	236.9
[M+Na-2H]-	569.98097	192.8
[M]+	549.00575	190.5
[M]-	549.00685	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.01358

199.4

[M+Na]+

571.99552

203.6

[M-H]-

547.99902

194.9

[M+NH4]+

567.04012

199.0

[M+K]+

587.96946

199.5

[M+H-H2O]+

532.00356

184.5

[M+HCOO]-

594.00450

201.7

[M+CH3COO]-

608.02015

236.9

[M+Na-2H]-

569.98097

192.8

[M]+

549.00575

190.5

[M]-

549.00685

190.5

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

Schembl6715330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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