PubChemLite - 2'-deoxy-n-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate) (C21H22N5O7P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NCC4=CC=CC5=CC=CC=C54)COP(=O)(O)O)O

InChI

InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1

InChIKey

COMPKRGNHXOXMN-GVDBMIGSSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-[2-(naphthalen-1-ylmethylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen 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]+	488.13295	206.3
[M+Na]+	510.11489	211.6
[M-H]-	486.11839	208.9
[M+NH4]+	505.15949	209.0
[M+K]+	526.08883	208.7
[M+H-H2O]+	470.12293	194.9
[M+HCOO]-	532.12387	221.7
[M+CH3COO]-	546.13952	231.8
[M+Na-2H]-	508.10034	205.8
[M]+	487.12512	207.6
[M]-	487.12622	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13295

206.3

[M+Na]+

510.11489

211.6

[M-H]-

486.11839

208.9

[M+NH4]+

505.15949

209.0

[M+K]+

526.08883

208.7

[M+H-H2O]+

470.12293

194.9

[M+HCOO]-

532.12387

221.7

[M+CH3COO]-

546.13952

231.8

[M+Na-2H]-

508.10034

205.8

[M]+

487.12512

207.6

[M]-

487.12622

207.6

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

2'-deoxy-n-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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