CID 5272732

D-ribitol, 1,4-anhydro-1-c-[8-chloro-2-phenyl-6-(trifluoromethyl)-3-indolizinyl]-, (1x)-

Structural Information

Molecular Formula
C20H17ClF3NO4
SMILES
C1=CC=C(C=C1)C2=C(N3C=C(C=C(C3=C2)Cl)C(F)(F)F)C4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C20H17ClF3NO4/c21-13-6-11(20(22,23)24)8-25-14(13)7-12(10-4-2-1-3-5-10)16(25)19-18(28)17(27)15(9-26)29-19/h1-8,15,17-19,26-28H,9H2/t15-,17-,18-,19?/m1/s1
InChIKey
XISRHYFGZZKAQX-WUDVTJOCSA-N
Compound name
(3R,4S,5R)-2-[8-chloro-2-phenyl-6-(trifluoromethyl)indolizin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.07983 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08711 194.9
[M+Na]+ 450.06905 206.1
[M-H]- 426.07255 199.2
[M+NH4]+ 445.11365 206.5
[M+K]+ 466.04299 199.3
[M+H-H2O]+ 410.07709 187.0
[M+HCOO]- 472.07803 203.1
[M+CH3COO]- 486.09368 204.2
[M+Na-2H]- 448.05450 192.4
[M]+ 427.07928 195.7
[M]- 427.08038 195.7
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.