CID 9567668

2,5,6-trichloro-1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-n-hydroxy-1h-indole-3-carboxamidine

Structural Information

Molecular Formula
C14H14Cl3N3O5
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2/C(=N/O)/N)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C14H14Cl3N3O5/c15-5-1-4-7(2-6(5)16)20(12(17)9(4)13(18)19-24)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14-/m1/s1
InChIKey
INHHFVHTXSGRGK-IDTAVKCVSA-N
Compound name
2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.9999 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.00718 189.3
[M+Na]+ 431.98912 199.8
[M-H]- 407.99262 192.4
[M+NH4]+ 427.03372 201.7
[M+K]+ 447.96306 194.3
[M+H-H2O]+ 391.99716 186.1
[M+HCOO]- 453.99810 193.3
[M+CH3COO]- 468.01375 218.8
[M+Na-2H]- 429.97457 185.4
[M]+ 408.99935 193.3
[M]- 409.00045 193.3
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.