PubChemLite - 3,5-dime-cyclosal-d4amp (C19H20N5O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H20N5O5P/c1-11-5-12(2)17-13(6-11)7-26-30(25,29-17)27-8-14-3-4-15(28-14)24-10-23-16-18(20)21-9-22-19(16)24/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,20,21,22)/t14-,15+,30?/m0/s1

InChIKey

HDMOUSCHVYQQLI-FQOMEBQOSA-N

Compound name

9-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-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]+	430.12748	200.0
[M+Na]+	452.10942	209.6
[M-H]-	428.11292	207.9
[M+NH4]+	447.15402	207.3
[M+K]+	468.08336	208.9
[M+H-H2O]+	412.11746	187.5
[M+HCOO]-	474.11840	219.3
[M+CH3COO]-	488.13405	209.2
[M+Na-2H]-	450.09487	197.7
[M]+	429.11965	205.2
[M]-	429.12075	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.12748

200.0

[M+Na]+

452.10942

209.6

[M-H]-

428.11292

207.9

[M+NH4]+

447.15402

207.3

[M+K]+

468.08336

208.9

[M+H-H2O]+

412.11746

187.5

[M+HCOO]-

474.11840

219.3

[M+CH3COO]-

488.13405

209.2

[M+Na-2H]-

450.09487

197.7

[M]+

429.11965

205.2

[M]-

429.12075

205.2

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

3,5-dime-cyclosal-d4amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe