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

literature stripe

Patent stripe

patents stripe