PubChemLite - Bio-5-amp (C20H28N7O9PS)

Structural Information

Molecular Formula

SMILES

C1C2C([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)NC(=O)N2

InChI

InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9?,10-,11+,13?,15-,16-,19-/m1/s1

InChIKey

UTQCSTJVMLODHM-CFYKWCKVSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

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]+	574.14798	218.4
[M+Na]+	596.12992	223.9
[M-H]-	572.13342	209.8
[M+NH4]+	591.17452	218.2
[M+K]+	612.10386	226.4
[M+H-H2O]+	556.13796	202.6
[M+HCOO]-	618.13890	220.1
[M+CH3COO]-	632.15455	242.4
[M+Na-2H]-	594.11537	205.1
[M]+	573.14015	220.9
[M]-	573.14125	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.14798

218.4

[M+Na]+

596.12992

223.9

[M-H]-

572.13342

209.8

[M+NH4]+

591.17452

218.2

[M+K]+

612.10386

226.4

[M+H-H2O]+

556.13796

202.6

[M+HCOO]-

618.13890

220.1

[M+CH3COO]-

632.15455

242.4

[M+Na-2H]-

594.11537

205.1

[M]+

573.14015

220.9

[M]-

573.14125

220.9

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

Bio-5-amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe