CID 11537905

D-ribitol, 1,4-anhydro-1-c-(2,5,6-trichloro-1-methyl-1h-indol-3-yl)-, (1s)-

Structural Information

Molecular Formula
C14H14Cl3NO4
SMILES
CN1C2=CC(=C(C=C2C(=C1Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C14H14Cl3NO4/c1-18-8-3-7(16)6(15)2-5(8)10(14(18)17)13-12(21)11(20)9(4-19)22-13/h2-3,9,11-13,19-21H,4H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKey
VIMWRDWVXDJODP-JHEVNIALSA-N
Compound name
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.99884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.00612 178.9
[M+Na]+ 387.98806 191.6
[M-H]- 363.99156 182.1
[M+NH4]+ 383.03266 194.0
[M+K]+ 403.96200 185.2
[M+H-H2O]+ 347.99610 175.9
[M+HCOO]- 409.99704 181.8
[M+CH3COO]- 424.01269 189.4
[M+Na-2H]- 385.97351 175.5
[M]+ 364.99829 184.5
[M]- 364.99939 184.5
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

No patent data available for this compound.