PubChemLite - 8-br-cgmps (C10H11BrN5O6PS)

Structural Information

Molecular Formula

SMILES

C1=C2C(=NC(=N1)N)N(C(=N2)Br)[C@H]3C(=C([C@H](O3)COP(=S)(O)O)O)O

InChI

InChI=1S/C10H11BrN5O6PS/c11-9-14-3-1-13-10(12)15-7(3)16(9)8-6(18)5(17)4(22-8)2-21-23(19,20)24/h1,4,8,17-18H,2H2,(H2,12,13,15)(H2,19,20,24)/t4-,8-/m1/s1

InChIKey

NKBRWLDMUXONRI-SPGJFGJESA-N

Compound name

(2R,5R)-2-(2-amino-8-bromopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-2,5-dihydrofuran-3,4-diol

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]+	439.94238	181.0
[M+Na]+	461.92432	193.1
[M-H]-	437.92782	182.9
[M+NH4]+	456.96892	190.9
[M+K]+	477.89826	182.7
[M+H-H2O]+	421.93236	178.9
[M+HCOO]-	483.93330	194.2
[M+CH3COO]-	497.94895	214.0
[M+Na-2H]-	459.90977	180.6
[M]+	438.93455	202.4
[M]-	438.93565	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.94238

181.0

[M+Na]+

461.92432

193.1

[M-H]-

437.92782

182.9

[M+NH4]+

456.96892

190.9

[M+K]+

477.89826

182.7

[M+H-H2O]+

421.93236

178.9

[M+HCOO]-

483.93330

194.2

[M+CH3COO]-

497.94895

214.0

[M+Na-2H]-

459.90977

180.6

[M]+

438.93455

202.4

[M]-

438.93565

202.4

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

8-br-cgmps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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