CID 384177

Nsc673507

Structural Information

Molecular Formula
C18H21BrN4O9
SMILES
CC(=O)OCC1C(C(C(O1)N2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H21BrN4O9/c1-7(24)29-6-10-12(30-8(2)25)13(31-9(3)26)16(32-10)23-11-14(20-17(23)19)21(4)18(28)22(5)15(11)27/h10,12-13,16H,6H2,1-5H3
InChIKey
WMKAROSJJRFIGV-UHFFFAOYSA-N
Compound name
[3,4-diacetyloxy-5-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0492 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.05648 196.5
[M+Na]+ 539.03842 209.4
[M-H]- 515.04192 204.6
[M+NH4]+ 534.08302 205.5
[M+K]+ 555.01236 202.3
[M+H-H2O]+ 499.04646 195.6
[M+HCOO]- 561.04740 210.4
[M+CH3COO]- 575.06305 237.7
[M+Na-2H]- 537.02387 193.5
[M]+ 516.04865 226.2
[M]- 516.04975 226.2
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.