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	234.7
[M+Na]+	575.22646	249.6
[M+NH4]+	570.27106	241.1
[M+K]+	591.20040	243.1
[M-H]-	551.22996	244.1
[M+Na-2H]-	573.21191	244.9
[M]+	552.23669	239.7
[M]-	552.23779	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24452

234.7

[M+Na]+

575.22646

249.6

[M+NH4]+

570.27106

241.1

[M+K]+

591.20040

243.1

[M-H]-

551.22996

244.1

[M+Na-2H]-

573.21191

244.9

[M]+

552.23669

239.7

[M]-

552.23779

239.7

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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