CID 46937135

1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-5-nitro-1h-indole

Structural Information

Molecular Formula
C13H15N2O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC3=C2C=CC(=C3)[N+](=O)[O-])COP(=O)(O)O)O
InChI
InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChIKey
FQCJFJRLZCIFHB-YNEHKIRRSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.0566 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06388 171.7
[M+Na]+ 381.04582 176.7
[M-H]- 357.04932 174.9
[M+NH4]+ 376.09042 183.4
[M+K]+ 397.01976 172.2
[M+H-H2O]+ 341.05386 168.4
[M+HCOO]- 403.05480 194.7
[M+CH3COO]- 417.07045 197.9
[M+Na-2H]- 379.03127 176.9
[M]+ 358.05605 172.6
[M]- 358.05715 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe