PubChemLite - Methyl (2s)-2-[[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]propanoate (C18H23N6O7P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OCCOCN1C=NC2=C1N=C(NC2=O)N)OC3=CC=CC=C3

InChI

InChI=1S/C18H23N6O7P/c1-12(17(26)28-2)23-32(27,31-13-6-4-3-5-7-13)30-9-8-29-11-24-10-20-14-15(24)21-18(19)22-16(14)25/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)(H3,19,21,22,25)/t12-,32?/m0/s1

InChIKey

BETCLGGVEPGHNZ-QRPOTFRYSA-N

Compound name

methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate

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]+	467.14388	200.4
[M+Na]+	489.12582	204.6
[M-H]-	465.12932	200.8
[M+NH4]+	484.17042	203.9
[M+K]+	505.09976	203.4
[M+H-H2O]+	449.13386	187.3
[M+HCOO]-	511.13480	222.5
[M+CH3COO]-	525.15045	234.5
[M+Na-2H]-	487.11127	202.3
[M]+	466.13605	206.4
[M]-	466.13715	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14388

200.4

[M+Na]+

489.12582

204.6

[M-H]-

465.12932

200.8

[M+NH4]+

484.17042

203.9

[M+K]+

505.09976

203.4

[M+H-H2O]+

449.13386

187.3

[M+HCOO]-

511.13480

222.5

[M+CH3COO]-

525.15045

234.5

[M+Na-2H]-

487.11127

202.3

[M]+

466.13605

206.4

[M]-

466.13715

206.4

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

Methyl (2s)-2-[[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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