PubChemLite - 2-{(9as)-9a-[(1s)-1-hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5h-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate (C14H22N4O8P2S)

Structural Information

Molecular Formula

SMILES

CC1=C(S[C@@]2(N1CC3=CN=C(N=C3N2)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1

InChIKey

UQFVHIGKDHNMJT-XPTSAGLGSA-N

Compound name

2-[(3S)-3-[(1S)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-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]+	469.07063	197.3
[M+Na]+	491.05257	200.5
[M-H]-	467.05607	188.6
[M+NH4]+	486.09717	203.3
[M+K]+	507.02651	200.0
[M+H-H2O]+	451.06061	187.7
[M+HCOO]-	513.06155	207.8
[M+CH3COO]-	527.07720	221.9
[M+Na-2H]-	489.03802	198.2
[M]+	468.06280	200.2
[M]-	468.06390	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.07063

197.3

[M+Na]+

491.05257

200.5

[M-H]-

467.05607

188.6

[M+NH4]+

486.09717

203.3

[M+K]+

507.02651

200.0

[M+H-H2O]+

451.06061

187.7

[M+HCOO]-

513.06155

207.8

[M+CH3COO]-

527.07720

221.9

[M+Na-2H]-

489.03802

198.2

[M]+

468.06280

200.2

[M]-

468.06390

200.2

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

2-{(9as)-9a-[(1s)-1-hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5h-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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