PubChemLite - 3,5-dime-cyclosal ddamp (C19H22N5O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H22N5O5P/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/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3,(H2,20,21,22)/t14-,15+,30?/m0/s1

InChIKey

KUVGHHLFOMVIIJ-FQOMEBQOSA-N

Compound name

9-[(2R,5S)-5-[(6,8-dimethyl-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]+	432.14314	200.6
[M+Na]+	454.12508	209.3
[M-H]-	430.12858	208.1
[M+NH4]+	449.16968	207.7
[M+K]+	470.09902	208.7
[M+H-H2O]+	414.13312	188.1
[M+HCOO]-	476.13406	218.5
[M+CH3COO]-	490.14971	209.4
[M+Na-2H]-	452.11053	197.4
[M]+	431.13531	204.4
[M]-	431.13641	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14314

200.6

[M+Na]+

454.12508

209.3

[M-H]-

430.12858

208.1

[M+NH4]+

449.16968

207.7

[M+K]+

470.09902

208.7

[M+H-H2O]+

414.13312

188.1

[M+HCOO]-

476.13406

218.5

[M+CH3COO]-

490.14971

209.4

[M+Na-2H]-

452.11053

197.4

[M]+

431.13531

204.4

[M]-

431.13641

204.4

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 ddamp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe