PubChemLite - 2-{[2-(6-amino-purin-9-ylmethylene)-1-hydroxymethyl-cyclopropylmethoxy]-phenoxy-phosphorylamino}-propionic acid ,methyl ester (C21H25N6O6P)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC)NP(=O)(OCC1(CC1=CN2C=NC3=C(N=CN=C32)N)CO)OC4=CC=CC=C4

InChI

InChI=1S/C21H25N6O6P/c1-14(20(29)31-2)26-34(30,33-16-6-4-3-5-7-16)32-11-21(10-28)8-15(21)9-27-13-25-17-18(22)23-12-24-19(17)27/h3-7,9,12-14,28H,8,10-11H2,1-2H3,(H,26,30)(H2,22,23,24)

InChIKey

LQQPJDYUEDRRQU-UHFFFAOYSA-N

Compound name

methyl 2-[[[2-[(6-aminopurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-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]+	489.16460	215.1
[M+Na]+	511.14654	221.3
[M-H]-	487.15004	218.6
[M+NH4]+	506.19114	215.6
[M+K]+	527.12048	216.7
[M+H-H2O]+	471.15458	204.3
[M+HCOO]-	533.15552	236.0
[M+CH3COO]-	547.17117	239.0
[M+Na-2H]-	509.13199	216.2
[M]+	488.15677	222.1
[M]-	488.15787	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.16460

215.1

[M+Na]+

511.14654

221.3

[M-H]-

487.15004

218.6

[M+NH4]+

506.19114

215.6

[M+K]+

527.12048

216.7

[M+H-H2O]+

471.15458

204.3

[M+HCOO]-

533.15552

236.0

[M+CH3COO]-

547.17117

239.0

[M+Na-2H]-

509.13199

216.2

[M]+

488.15677

222.1

[M]-

488.15787

222.1

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

2-{[2-(6-amino-purin-9-ylmethylene)-1-hydroxymethyl-cyclopropylmethoxy]-phenoxy-phosphorylamino}-propionic acid ,methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe