CID 46937051

1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-4-methyl-1h-indole

Structural Information

Molecular Formula
C14H18NO6P
SMILES
CC1=C2C=CN(C2=CC=C1)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
InChI
InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
InChIKey
UXXYPWCUINVUHL-BFHYXJOUSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(4-methylindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

327.0872 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09448 172.0
[M+Na]+ 350.07642 179.4
[M-H]- 326.07992 174.9
[M+NH4]+ 345.12102 186.4
[M+K]+ 366.05036 178.0
[M+H-H2O]+ 310.08446 164.5
[M+HCOO]- 372.08540 193.9
[M+CH3COO]- 386.10105 199.9
[M+Na-2H]- 348.06187 171.7
[M]+ 327.08665 175.2
[M]- 327.08775 175.2
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