PubChemLite - Chembl1624796 (C10H11BrN5O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5+,6-,9+/m0/s1

InChIKey

DVKQVRZMKBDMDH-FULWYAMNSA-N

Compound name

(4aS,6R,7R,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-oxo-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]+	407.97032	184.5
[M+Na]+	429.95226	196.7
[M-H]-	405.95576	189.6
[M+NH4]+	424.99686	195.9
[M+K]+	445.92620	189.8
[M+H-H2O]+	389.96030	181.5
[M+HCOO]-	451.96124	199.4
[M+CH3COO]-	465.97689	195.6
[M+Na-2H]-	427.93771	184.9
[M]+	406.96249	204.5
[M]-	406.96359	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.97032

184.5

[M+Na]+

429.95226

196.7

[M-H]-

405.95576

189.6

[M+NH4]+

424.99686

195.9

[M+K]+

445.92620

189.8

[M+H-H2O]+

389.96030

181.5

[M+HCOO]-

451.96124

199.4

[M+CH3COO]-

465.97689

195.6

[M+Na-2H]-

427.93771

184.9

[M]+

406.96249

204.5

[M]-

406.96359

204.5

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

Chembl1624796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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