CID 5273006

Schembl1624829

Structural Information

Molecular Formula
C17H14Cl3NO4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3C(=C2Cl)C4=CC=CO4)Cl)Cl)CO)O
InChI
InChI=1S/C17H14Cl3NO4/c18-9-4-8-11(5-10(9)19)21(15-6-12(23)14(7-22)25-15)17(20)16(8)13-2-1-3-24-13/h1-5,12,14-15,22-23H,6-7H2/t12-,14+,15+/m0/s1
InChIKey
IOTNEDMUGNGMCA-NWANDNLSSA-N
Compound name
(2R,3S,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(furan-2-yl)indol-1-yl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

400.99884 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00612 192.3
[M+Na]+ 423.98806 204.4
[M-H]- 399.99156 200.3
[M+NH4]+ 419.03266 206.4
[M+K]+ 439.96200 199.2
[M+H-H2O]+ 383.99610 188.3
[M+HCOO]- 445.99704 196.6
[M+CH3COO]- 460.01269 202.8
[M+Na-2H]- 421.97351 187.6
[M]+ 400.99829 199.6
[M]- 400.99939 199.6
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