CID 3012585

Schembl1627141

Structural Information

Molecular Formula
C15H14Cl3NO5
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2CC=O)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H14Cl3NO5/c16-8-3-7-6(1-2-20)14(18)19(10(7)4-9(8)17)15-13(23)12(22)11(5-21)24-15/h2-4,11-13,15,21-23H,1,5H2/t11-,12-,13-,15-/m1/s1
InChIKey
SKPLAHKNGWAXBG-RGCMKSIDSA-N
Compound name
2-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

392.99374 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00102 184.3
[M+Na]+ 415.98296 196.6
[M-H]- 391.98646 187.5
[M+NH4]+ 411.02756 198.3
[M+K]+ 431.95690 190.3
[M+H-H2O]+ 375.99100 181.2
[M+HCOO]- 437.99194 187.3
[M+CH3COO]- 452.00759 211.1
[M+Na-2H]- 413.96841 180.8
[M]+ 392.99319 191.1
[M]- 392.99429 191.1
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.