CID 3007966

Chembl61003

Structural Information

Molecular Formula

C₁₀H₁₃IN₄O₃

SMILES

C1=C(C2=C(N=CN=C2N1COC(CO)CO)N)I

InChI

InChI=1S/C10H13IN4O3/c11-7-1-15(5-18-6(2-16)3-17)10-8(7)9(12)13-4-14-10/h1,4,6,16-17H,2-3,5H2,(H2,12,13,14)

InChIKey

SWEPSMFHUDHAHL-UHFFFAOYSA-N

Compound name

2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 364.00323 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

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]+	365.01051	164.2
[M+Na]+	386.99245	166.4
[M-H]-	362.99595	156.0
[M+NH4]+	382.03705	173.8
[M+K]+	402.96639	168.7
[M+H-H2O]+	347.00049	152.9
[M+HCOO]-	409.00143	178.3
[M+CH3COO]-	423.01708	200.4
[M+Na-2H]-	384.97790	156.5
[M]+	364.00268	163.7
[M]-	364.00378	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe