CID 15955960

1h-indole-3-carbonitrile, 2-(butylamino)-5,6-dichloro-1-b-d-ribofuranosyl-

Structural Information

Molecular Formula
C18H21Cl2N3O4
SMILES
CCCCNC1=C(C2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)C#N
InChI
InChI=1S/C18H21Cl2N3O4/c1-2-3-4-22-17-10(7-21)9-5-11(19)12(20)6-13(9)23(17)18-16(26)15(25)14(8-24)27-18/h5-6,14-16,18,22,24-26H,2-4,8H2,1H3/t14-,15-,16-,18-/m1/s1
InChIKey
GGPILFOWORRCCG-YFHUEUNASA-N
Compound name
2-(butylamino)-5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.0909 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09818 196.5
[M+Na]+ 436.08012 208.8
[M-H]- 412.08362 198.8
[M+NH4]+ 431.12472 207.8
[M+K]+ 452.05406 200.6
[M+H-H2O]+ 396.08816 185.2
[M+HCOO]- 458.08910 202.3
[M+CH3COO]- 472.10475 228.0
[M+Na-2H]- 434.06557 192.8
[M]+ 413.09035 197.0
[M]- 413.09145 197.0
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

No patent data available for this compound.