PubChemLite - Chembl3526621 (C19H19FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=NN2C=C1OC[C@@H](C)O)OC3=C(C4=C(C=C3)NC(=C4)CO)F

InChI

InChI=1S/C19H19FN4O4/c1-10(26)8-27-16-6-24-18(11(16)2)19(21-9-22-24)28-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25-26H,7-8H2,1-2H3/t10-/m1/s1

InChIKey

NRYXTTFKQXSWLA-SNVBAGLBSA-N

Compound name

(2R)-1-[4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-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]+	387.14632	188.6
[M+Na]+	409.12826	200.0
[M-H]-	385.13176	189.5
[M+NH4]+	404.17286	199.0
[M+K]+	425.10220	193.7
[M+H-H2O]+	369.13630	179.3
[M+HCOO]-	431.13724	203.8
[M+CH3COO]-	445.15289	197.9
[M+Na-2H]-	407.11371	188.9
[M]+	386.13849	194.5
[M]-	386.13959	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.14632

188.6

[M+Na]+

409.12826

200.0

[M-H]-

385.13176

189.5

[M+NH4]+

404.17286

199.0

[M+K]+

425.10220

193.7

[M+H-H2O]+

369.13630

179.3

[M+HCOO]-

431.13724

203.8

[M+CH3COO]-

445.15289

197.9

[M+Na-2H]-

407.11371

188.9

[M]+

386.13849

194.5

[M]-

386.13959

194.5

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

Chembl3526621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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