PubChemLite - ({2-[(6-aminopurin-9-yl)methylene]cyclopropyl}methoxy)(hydroxyphosphoryl) dihydrogen phosphate (C10H14N5O10P3)

Structural Information

Molecular Formula

SMILES

C\1C(/C1=C\N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H14N5O10P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-

InChIKey

YCLIXLOXFQGKEO-KXFIGUGUSA-N

Compound name

[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]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]+	458.00264	201.1
[M+Na]+	479.98458	206.0
[M-H]-	455.98808	196.4
[M+NH4]+	475.02918	199.8
[M+K]+	495.95852	203.8
[M+H-H2O]+	439.99262	188.3
[M+HCOO]-	501.99356	226.3
[M+CH3COO]-	516.00921	223.5
[M+Na-2H]-	477.97003	204.1
[M]+	456.99481	206.4
[M]-	456.99591	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.00264

201.1

[M+Na]+

479.98458

206.0

[M-H]-

455.98808

196.4

[M+NH4]+

475.02918

199.8

[M+K]+

495.95852

203.8

[M+H-H2O]+

439.99262

188.3

[M+HCOO]-

501.99356

226.3

[M+CH3COO]-

516.00921

223.5

[M+Na-2H]-

477.97003

204.1

[M]+

456.99481

206.4

[M]-

456.99591

206.4

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

({2-[(6-aminopurin-9-yl)methylene]cyclopropyl}methoxy)(hydroxyphosphoryl) dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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