PubChemLite - Schembl23256800 (C20H32N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCOC(=O)CC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C20H32N5O6P/c1-3-4-5-6-7-28-17(26)8-16-10-30-32(27,31-11-16)14-29-15(2)9-25-13-24-18-19(21)22-12-23-20(18)25/h12-13,15-16H,3-11,14H2,1-2H3,(H2,21,22,23)/t15-,16?,32?/m1/s1

InChIKey

JUJGGHGCVBDJPN-YDHIUDSUSA-N

Compound name

hexyl 2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate

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]+	470.21628	212.2
[M+Na]+	492.19822	215.8
[M-H]-	468.20172	213.2
[M+NH4]+	487.24282	216.1
[M+K]+	508.17216	215.9
[M+H-H2O]+	452.20626	198.7
[M+HCOO]-	514.20720	229.3
[M+CH3COO]-	528.22285	236.2
[M+Na-2H]-	490.18367	209.3
[M]+	469.20845	218.8
[M]-	469.20955	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21628

212.2

[M+Na]+

492.19822

215.8

[M-H]-

468.20172

213.2

[M+NH4]+

487.24282

216.1

[M+K]+

508.17216

215.9

[M+H-H2O]+

452.20626

198.7

[M+HCOO]-

514.20720

229.3

[M+CH3COO]-

528.22285

236.2

[M+Na-2H]-

490.18367

209.3

[M]+

469.20845

218.8

[M]-

469.20955

218.8

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

Schembl23256800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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