CID 3012566

Umjd1844

Structural Information

Molecular Formula
C15H14Cl3NO5
SMILES
CC(=O)C1=C(N(C2=CC(=C(C=C21)Cl)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C15H14Cl3NO5/c1-5(21)11-6-2-7(16)8(17)3-9(6)19(14(11)18)15-13(23)12(22)10(4-20)24-15/h2-3,10,12-13,15,20,22-23H,4H2,1H3/t10-,12-,13-,15-/m1/s1
InChIKey
DLTDTXGOENZZDK-BPGGGUHBSA-N
Compound name
1-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

392.99374 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00102 183.4
[M+Na]+ 415.98296 195.4
[M-H]- 391.98646 186.9
[M+NH4]+ 411.02756 197.4
[M+K]+ 431.95690 189.7
[M+H-H2O]+ 375.99100 180.7
[M+HCOO]- 437.99194 185.6
[M+CH3COO]- 452.00759 212.1
[M+Na-2H]- 413.96841 179.0
[M]+ 392.99319 189.8
[M]- 392.99429 189.8
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.