PubChemLite - 8-bromoadenosine-5'-diphosphate (C10H14BrN5O10P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

InChIKey

KVVVTFSHHQCHNZ-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

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]+	505.94722	205.3
[M+Na]+	527.92916	211.7
[M-H]-	503.93266	204.0
[M+NH4]+	522.97376	210.0
[M+K]+	543.90310	205.7
[M+H-H2O]+	487.93720	199.3
[M+HCOO]-	549.93814	221.7
[M+CH3COO]-	563.95379	225.4
[M+Na-2H]-	525.91461	205.0
[M]+	504.93939	224.1
[M]-	504.94049	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.94722

205.3

[M+Na]+

527.92916

211.7

[M-H]-

503.93266

204.0

[M+NH4]+

522.97376

210.0

[M+K]+

543.90310

205.7

[M+H-H2O]+

487.93720

199.3

[M+HCOO]-

549.93814

221.7

[M+CH3COO]-

563.95379

225.4

[M+Na-2H]-

525.91461

205.0

[M]+

504.93939

224.1

[M]-

504.94049

224.1

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

8-bromoadenosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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