PubChemLite - Chembl4553185 (C12H12BrN5O4)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br)C#N)N

InChI

InChI=1S/C12H12BrN5O4/c13-9-4(1-14)6-10(15)16-3-17-11(6)18(9)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2H2,(H2,15,16,17)/t5-,7-,8-,12-/m1/s1

InChIKey

VGLVPHRWFSFJJL-JTFADIMSSA-N

Compound name

4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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]+	370.01454	169.3
[M+Na]+	391.99648	183.3
[M-H]-	367.99998	170.7
[M+NH4]+	387.04108	180.9
[M+K]+	407.97042	171.3
[M+H-H2O]+	352.00452	160.4
[M+HCOO]-	414.00546	182.5
[M+CH3COO]-	428.02111	179.4
[M+Na-2H]-	389.98193	169.9
[M]+	369.00671	181.0
[M]-	369.00781	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.01454

169.3

[M+Na]+

391.99648

183.3

[M-H]-

367.99998

170.7

[M+NH4]+

387.04108

180.9

[M+K]+

407.97042

171.3

[M+H-H2O]+

352.00452

160.4

[M+HCOO]-

414.00546

182.5

[M+CH3COO]-

428.02111

179.4

[M+Na-2H]-

389.98193

169.9

[M]+

369.00671

181.0

[M]-

369.00781

181.0

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

Chembl4553185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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