PubChemLite - [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-oxidophosphoryl] phosphate (C12H22N4O7P2S)

Structural Information

Molecular Formula

SMILES

CC1C(SCN1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C12H22N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)

InChIKey

QMLRZDVHAMEWFV-UHFFFAOYSA-N

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl 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]+	429.07573	188.1
[M+Na]+	451.05767	191.1
[M-H]-	427.06117	184.3
[M+NH4]+	446.10227	194.0
[M+K]+	467.03161	189.9
[M+H-H2O]+	411.06571	175.8
[M+HCOO]-	473.06665	206.8
[M+CH3COO]-	487.08230	219.7
[M+Na-2H]-	449.04312	184.6
[M]+	428.06790	190.0
[M]-	428.06900	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.07573

188.1

[M+Na]+

451.05767

191.1

[M-H]-

427.06117

184.3

[M+NH4]+

446.10227

194.0

[M+K]+

467.03161

189.9

[M+H-H2O]+

411.06571

175.8

[M+HCOO]-

473.06665

206.8

[M+CH3COO]-

487.08230

219.7

[M+Na-2H]-

449.04312

184.6

[M]+

428.06790

190.0

[M]-

428.06900

190.0

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

[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-oxidophosphoryl] phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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