PubChemLite - 3-me-cyclosal-ddamp (C18H20N5O5P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C18H20N5O5P/c1-11-3-2-4-12-7-25-29(24,28-16(11)12)26-8-13-5-6-14(27-13)23-10-22-15-17(19)20-9-21-18(15)23/h2-4,9-10,13-14H,5-8H2,1H3,(H2,19,20,21)/t13-,14+,29?/m0/s1

InChIKey

OPEKMFYZJNOBCH-BWIOJWINSA-N

Compound name

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

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]+	418.12748	194.4
[M+Na]+	440.10942	202.7
[M-H]-	416.11292	201.7
[M+NH4]+	435.15402	201.8
[M+K]+	456.08336	202.3
[M+H-H2O]+	400.11746	181.8
[M+HCOO]-	462.11840	212.8
[M+CH3COO]-	476.13405	203.4
[M+Na-2H]-	438.09487	192.5
[M]+	417.11965	197.5
[M]-	417.12075	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.12748

194.4

[M+Na]+

440.10942

202.7

[M-H]-

416.11292

201.7

[M+NH4]+

435.15402

201.8

[M+K]+

456.08336

202.3

[M+H-H2O]+

400.11746

181.8

[M+HCOO]-

462.11840

212.8

[M+CH3COO]-

476.13405

203.4

[M+Na-2H]-

438.09487

192.5

[M]+

417.11965

197.5

[M]-

417.12075

197.5

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

3-me-cyclosal-ddamp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe