PubChemLite - 1191237-80-5 (C15H17N5O4)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C

InChI

InChI=1S/C15H17N5O4/c1-14(2)23-11-9(5-21)22-15(6-16,12(11)24-14)10-4-3-8-13(17)18-7-19-20(8)10/h3-4,7,9,11-12,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1

InChIKey

IJCOKJGMVJGKBB-CGEWXTDFSA-N

Compound name

(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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]+	332.13533	169.6
[M+Na]+	354.11727	179.4
[M+NH4]+	349.16187	174.3
[M+K]+	370.09121	175.2
[M-H]-	330.12077	166.1
[M+Na-2H]-	352.10272	170.0
[M]+	331.12750	169.3
[M]-	331.12860	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.13533

169.6

[M+Na]+

354.11727

179.4

[M+NH4]+

349.16187

174.3

[M+K]+

370.09121

175.2

[M-H]-

330.12077

166.1

[M+Na-2H]-

352.10272

170.0

[M]+

331.12750

169.3

[M]-

331.12860

169.3

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

1191237-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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