PubChemLite - 3-me-cyclosal-f-ara-ddimp (C18H18FN4O6P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3C[C@@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)F

InChI

InChI=1S/C18H18FN4O6P/c1-10-3-2-4-11-6-26-30(25,29-15(10)11)27-7-12-5-13(19)18(28-12)23-9-22-14-16(23)20-8-21-17(14)24/h2-4,8-9,12-13,18H,5-7H2,1H3,(H,20,21,24)/t12-,13-,18+,30?/m0/s1

InChIKey

IYKVVAGXWCLMQP-JWZWCXEXSA-N

Compound name

9-[(2R,3S,5S)-3-fluoro-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

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]+	437.10208	197.1
[M+Na]+	459.08402	206.7
[M-H]-	435.08752	202.7
[M+NH4]+	454.12862	203.7
[M+K]+	475.05796	205.6
[M+H-H2O]+	419.09206	184.3
[M+HCOO]-	481.09300	212.8
[M+CH3COO]-	495.10865	205.7
[M+Na-2H]-	457.06947	193.8
[M]+	436.09425	200.3
[M]-	436.09535	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.10208

197.1

[M+Na]+

459.08402

206.7

[M-H]-

435.08752

202.7

[M+NH4]+

454.12862

203.7

[M+K]+

475.05796

205.6

[M+H-H2O]+

419.09206

184.3

[M+HCOO]-

481.09300

212.8

[M+CH3COO]-

495.10865

205.7

[M+Na-2H]-

457.06947

193.8

[M]+

436.09425

200.3

[M]-

436.09535

200.3

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

3-me-cyclosal-f-ara-ddimp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe