PubChemLite - (sp)-8-bromo-camps (C10H11BrN5O5PS)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=S)(O1)O

InChI

InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22?/m1/s1

InChIKey

RBORURQQJIQWBS-QVRNUERCSA-N

Compound name

(4aR,6R,7R,7aS)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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]+	423.94748	177.1
[M+Na]+	445.92942	190.6
[M-H]-	421.93292	182.5
[M+NH4]+	440.97402	189.3
[M+K]+	461.90336	182.9
[M+H-H2O]+	405.93746	176.2
[M+HCOO]-	467.93840	188.9
[M+CH3COO]-	481.95405	188.8
[M+Na-2H]-	443.91487	177.1
[M]+	422.93965	198.4
[M]-	422.94075	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.94748

177.1

[M+Na]+

445.92942

190.6

[M-H]-

421.93292

182.5

[M+NH4]+

440.97402

189.3

[M+K]+

461.90336

182.9

[M+H-H2O]+

405.93746

176.2

[M+HCOO]-

467.93840

188.9

[M+CH3COO]-

481.95405

188.8

[M+Na-2H]-

443.91487

177.1

[M]+

422.93965

198.4

[M]-

422.94075

198.4

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

(sp)-8-bromo-camps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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