PubChemLite - Tas4464 (C21H23FN6O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)N)O)O

InChI

InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1

InChIKey

TZTRUHFXPVXWRD-QTQZEZTPSA-N

Compound name

4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine

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]+	507.14565	220.1
[M+Na]+	529.12759	229.3
[M-H]-	505.13109	221.3
[M+NH4]+	524.17219	222.9
[M+K]+	545.10153	223.9
[M+H-H2O]+	489.13563	205.4
[M+HCOO]-	551.13657	225.6
[M+CH3COO]-	565.15222	243.3
[M+Na-2H]-	527.11304	216.3
[M]+	506.13782	216.6
[M]-	506.13892	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14565

220.1

[M+Na]+

529.12759

229.3

[M-H]-

505.13109

221.3

[M+NH4]+

524.17219

222.9

[M+K]+

545.10153

223.9

[M+H-H2O]+

489.13563

205.4

[M+HCOO]-

551.13657

225.6

[M+CH3COO]-

565.15222

243.3

[M+Na-2H]-

527.11304

216.3

[M]+

506.13782

216.6

[M]-

506.13892

216.6

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

Tas4464

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe