CID 124121703

Tas4464

Structural Information

Molecular Formula
C21H23FN6O6S
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

compound 2d structure
1
Annotation Hits

6
References

44
Patents

506.13837 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.