CID 15955959

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

Structural Information

Molecular Formula
C18H22Cl2N2O5
SMILES
CCCCNC1=C(C2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)C=O
InChI
InChI=1S/C18H22Cl2N2O5/c1-2-3-4-21-17-10(7-23)9-5-11(19)12(20)6-13(9)22(17)18-16(26)15(25)14(8-24)27-18/h5-7,14-16,18,21,24-26H,2-4,8H2,1H3/t14-,15-,16-,18-/m1/s1
InChIKey
WUDQYAQZGPMJOB-YFHUEUNASA-N
Compound name
2-(butylamino)-5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.09058 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09786 196.5
[M+Na]+ 439.07980 206.7
[M-H]- 415.08330 200.4
[M+NH4]+ 434.12440 209.1
[M+K]+ 455.05374 200.4
[M+H-H2O]+ 399.08784 192.0
[M+HCOO]- 461.08878 204.8
[M+CH3COO]- 475.10443 220.3
[M+Na-2H]- 437.06525 192.9
[M]+ 416.09003 203.7
[M]- 416.09113 203.7
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.