PubChemLite - 5-ome-cyclosal-ddamp (C18H20N5O6P)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)OP(=O)(OC2)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C18H20N5O6P/c1-25-12-2-4-14-11(6-12)7-26-30(24,29-14)27-8-13-3-5-15(28-13)23-10-22-16-17(19)20-9-21-18(16)23/h2,4,6,9-10,13,15H,3,5,7-8H2,1H3,(H2,19,20,21)/t13-,15+,30?/m0/s1

InChIKey

KIVOXFXIRSBNQB-JSAANWGUSA-N

Compound name

9-[(2R,5S)-5-[(6-methoxy-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]+	434.12238	195.4
[M+Na]+	456.10432	203.2
[M-H]-	432.10782	202.7
[M+NH4]+	451.14892	202.0
[M+K]+	472.07826	203.7
[M+H-H2O]+	416.11236	182.8
[M+HCOO]-	478.11330	213.9
[M+CH3COO]-	492.12895	204.2
[M+Na-2H]-	454.08977	194.0
[M]+	433.11455	199.9
[M]-	433.11565	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.12238

195.4

[M+Na]+

456.10432

203.2

[M-H]-

432.10782

202.7

[M+NH4]+

451.14892

202.0

[M+K]+

472.07826

203.7

[M+H-H2O]+

416.11236

182.8

[M+HCOO]-

478.11330

213.9

[M+CH3COO]-

492.12895

204.2

[M+Na-2H]-

454.08977

194.0

[M]+

433.11455

199.9

[M]-

433.11565

199.9

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

5-ome-cyclosal-ddamp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe