CID 323606

83379-26-4

Structural Information

Molecular Formula
C19H20BrN5O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC2N3C(=C(C4=C(N=CN=C43)N)C(=O)N)Br)CO)O
InChI
InChI=1S/C19H20BrN5O7S/c1-8-2-4-9(5-3-8)33(29,30)32-14-13(27)10(6-26)31-19(14)25-15(20)11(17(22)28)12-16(21)23-7-24-18(12)25/h2-5,7,10,13-14,19,26-27H,6H2,1H3,(H2,22,28)(H2,21,23,24)
InChIKey
JBJUJAKJNYCMMS-UHFFFAOYSA-N
Compound name
[2-(4-amino-6-bromo-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0267 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.03398 204.4
[M+Na]+ 564.01592 214.9
[M-H]- 540.01942 213.1
[M+NH4]+ 559.06052 211.5
[M+K]+ 579.98986 204.8
[M+H-H2O]+ 524.02396 203.7
[M+HCOO]- 586.02490 213.8
[M+CH3COO]- 600.04055 239.6
[M+Na-2H]- 562.00137 204.4
[M]+ 541.02615 227.1
[M]- 541.02725 227.1
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.