PubChemLite - (6r,7r)-6-(6-ethylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (C12H15N4O6PS)

Structural Information

Molecular Formula

SMILES

CCSC1=NC=NC2=C1N=CN2[C@H]3[C@@H](C4C(O3)COP(=O)(O4)O)O

InChI

InChI=1S/C12H15N4O6PS/c1-2-24-11-7-10(13-4-14-11)16(5-15-7)12-8(17)9-6(21-12)3-20-23(18,19)22-9/h4-6,8-9,12,17H,2-3H2,1H3,(H,18,19)/t6?,8-,9?,12-/m1/s1

InChIKey

WCDFOUMOFQCVIA-QZTCHEGXSA-N

Compound name

(6R,7R)-6-(6-ethylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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]+	375.05226	175.8
[M+Na]+	397.03420	185.9
[M-H]-	373.03770	178.5
[M+NH4]+	392.07880	186.0
[M+K]+	413.00814	186.5
[M+H-H2O]+	357.04224	167.9
[M+HCOO]-	419.04318	188.7
[M+CH3COO]-	433.05883	185.8
[M+Na-2H]-	395.01965	174.2
[M]+	374.04443	181.9
[M]-	374.04553	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.05226

175.8

[M+Na]+

397.03420

185.9

[M-H]-

373.03770

178.5

[M+NH4]+

392.07880

186.0

[M+K]+

413.00814

186.5

[M+H-H2O]+

357.04224

167.9

[M+HCOO]-

419.04318

188.7

[M+CH3COO]-

433.05883

185.8

[M+Na-2H]-

395.01965

174.2

[M]+

374.04443

181.9

[M]-

374.04553

181.9

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

(6r,7r)-6-(6-ethylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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