PubChemLite - 1355357-49-1 (C33H31N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C33H31N5O4/c34-22-33(29-17-16-27-32(35)36-23-37-38(27)29)31(41-20-26-14-8-3-9-15-26)30(40-19-25-12-6-2-7-13-25)28(42-33)21-39-18-24-10-4-1-5-11-24/h1-17,23,28,30-31H,18-21H2,(H2,35,36,37)/t28-,30-,31-,33+/m1/s1

InChIKey

PJXBLWLWNWGFJO-TXLSGFARSA-N

Compound name

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-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]+	562.24488	230.5
[M+Na]+	584.22682	238.8
[M-H]-	560.23032	238.5
[M+NH4]+	579.27142	232.4
[M+K]+	600.20076	228.2
[M+H-H2O]+	544.23486	209.8
[M+HCOO]-	606.23580	243.4
[M+CH3COO]-	620.25145	234.7
[M+Na-2H]-	582.21227	228.2
[M]+	561.23705	228.1
[M]-	561.23815	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.24488

230.5

[M+Na]+

584.22682

238.8

[M-H]-

560.23032

238.5

[M+NH4]+

579.27142

232.4

[M+K]+

600.20076

228.2

[M+H-H2O]+

544.23486

209.8

[M+HCOO]-

606.23580

243.4

[M+CH3COO]-

620.25145

234.7

[M+Na-2H]-

582.21227

228.2

[M]+

561.23705

228.1

[M]-

561.23815

228.1

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

1355357-49-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe