PubChemLite - Guadecitabine (C18H24N9O10P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC(=NC5=O)N)O

InChI

InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/t7-,8-,9+,10+,11+,12+/m0/s1

InChIKey

GUWXKKAWLCENJA-WGWHJZDNSA-N

Compound name

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 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]+	558.14565	210.8
[M+Na]+	580.12759	214.3
[M-H]-	556.13109	199.7
[M+NH4]+	575.17219	209.4
[M+K]+	596.10153	214.2
[M+H-H2O]+	540.13563	195.7
[M+HCOO]-	602.13657	211.5
[M+CH3COO]-	616.15222	215.9
[M+Na-2H]-	578.11304	201.4
[M]+	557.13782	212.8
[M]-	557.13892	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.14565

210.8

[M+Na]+

580.12759

214.3

[M-H]-

556.13109

199.7

[M+NH4]+

575.17219

209.4

[M+K]+

596.10153

214.2

[M+H-H2O]+

540.13563

195.7

[M+HCOO]-

602.13657

211.5

[M+CH3COO]-

616.15222

215.9

[M+Na-2H]-

578.11304

201.4

[M]+

557.13782

212.8

[M]-

557.13892

212.8

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

Guadecitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe