PubChemLite - Chembl3526269 (C22H21FN4O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C

InChI

InChI=1S/C22H21FN4O8/c1-8-5-10-11(26-8)3-4-12(14(10)23)33-20-15-9(2)13(6-27(15)25-7-24-20)34-22-18(30)16(28)17(29)19(35-22)21(31)32/h3-7,16-19,22,26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,19-,22+/m0/s1

InChIKey

HWEJTMBUQWUDBA-KSSXRGRSSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	489.14162	210.5
[M+Na]+	511.12356	219.9
[M-H]-	487.12706	213.3
[M+NH4]+	506.16816	213.7
[M+K]+	527.09750	216.1
[M+H-H2O]+	471.13160	201.7
[M+HCOO]-	533.13254	218.1
[M+CH3COO]-	547.14819	217.2
[M+Na-2H]-	509.10901	206.3
[M]+	488.13379	214.7
[M]-	488.13489	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.14162

210.5

[M+Na]+

511.12356

219.9

[M-H]-

487.12706

213.3

[M+NH4]+

506.16816

213.7

[M+K]+

527.09750

216.1

[M+H-H2O]+

471.13160

201.7

[M+HCOO]-

533.13254

218.1

[M+CH3COO]-

547.14819

217.2

[M+Na-2H]-

509.10901

206.3

[M]+

488.13379

214.7

[M]-

488.13489

214.7

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

Chembl3526269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe