PubChemLite - Phosmidosine (C16H24N7O8P)

Structural Information

Molecular Formula

SMILES

COP(=O)(NC(=O)[C@@H]1CCCN1)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4NC3=O)N)O)O

InChI

InChI=1S/C16H24N7O8P/c1-29-32(28,22-14(26)7-3-2-4-18-7)30-5-8-10(24)11(25)15(31-8)23-13-9(21-16(23)27)12(17)19-6-20-13/h6-8,10-11,15,18,24-25H,2-5H2,1H3,(H,21,27)(H2,17,19,20)(H,22,26,28)/t7-,8+,10+,11+,15+,32?/m0/s1

InChIKey

HBJDRXMCLFRSGN-CRDJCKMPSA-N

Compound name

(2S)-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]pyrrolidine-2-carboxamide

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]+	474.14968	197.2
[M+Na]+	496.13162	199.5
[M-H]-	472.13512	198.0
[M+NH4]+	491.17622	199.6
[M+K]+	512.10556	199.7
[M+H-H2O]+	456.13966	187.5
[M+HCOO]-	518.14060	211.5
[M+CH3COO]-	532.15625	230.3
[M+Na-2H]-	494.11707	197.1
[M]+	473.14185	195.3
[M]-	473.14295	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14968

197.2

[M+Na]+

496.13162

199.5

[M-H]-

472.13512

198.0

[M+NH4]+

491.17622

199.6

[M+K]+

512.10556

199.7

[M+H-H2O]+

456.13966

187.5

[M+HCOO]-

518.14060

211.5

[M+CH3COO]-

532.15625

230.3

[M+Na-2H]-

494.11707

197.1

[M]+

473.14185

195.3

[M]-

473.14295

195.3

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

Phosmidosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe