CID 5273003

Chembl450389

Structural Information

Molecular Formula
C14H11Cl3FNO4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C=O)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O
InChI
InChI=1S/C14H11Cl3FNO4/c15-7-1-5-6(4-20)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,4,10-12,14,21-22H,3H2/t10-,11-,12-,14-/m1/s1
InChIKey
MAEINUIQSYLOSS-HKUMRIAESA-N
Compound name
2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

380.97375 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.98103 179.9
[M+Na]+ 403.96297 193.4
[M-H]- 379.96647 183.0
[M+NH4]+ 399.00757 195.0
[M+K]+ 419.93691 186.7
[M+H-H2O]+ 363.97101 175.7
[M+HCOO]- 425.97195 183.4
[M+CH3COO]- 439.98760 210.7
[M+Na-2H]- 401.94842 176.4
[M]+ 380.97320 185.7
[M]- 380.97430 185.7
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

patents stripe