PubChemLite - 1355049-94-3 (C32H32N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H32N4O5/c33-31-26-16-17-28(36(26)35-22-34-31)32(37)30(40-20-25-14-8-3-9-15-25)29(39-19-24-12-6-2-7-13-24)27(41-32)21-38-18-23-10-4-1-5-11-23/h1-17,22,27,29-30,37H,18-21H2,(H2,33,34,35)/t27-,29-,30-,32?/m1/s1

InChIKey

GFFNZQLCNVVBEE-HQRSTYDCSA-N

Compound name

(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol

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]+	553.24452	226.5
[M+Na]+	575.22646	231.5
[M-H]-	551.22996	238.6
[M+NH4]+	570.27106	229.4
[M+K]+	591.20040	226.5
[M+H-H2O]+	535.23450	213.1
[M+HCOO]-	597.23544	242.6
[M+CH3COO]-	611.25109	232.7
[M+Na-2H]-	573.21191	225.7
[M]+	552.23669	230.1
[M]-	552.23779	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24452

226.5

[M+Na]+

575.22646

231.5

[M-H]-

551.22996

238.6

[M+NH4]+

570.27106

229.4

[M+K]+

591.20040

226.5

[M+H-H2O]+

535.23450

213.1

[M+HCOO]-

597.23544

242.6

[M+CH3COO]-

611.25109

232.7

[M+Na-2H]-

573.21191

225.7

[M]+

552.23669

230.1

[M]-

552.23779

230.1

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

1355049-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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