CID 154699948

Ns00117666

Structural Information

Molecular Formula
C21H19ClFNO8
SMILES
CC1=CC2=C(C=C1)N(C(=O)C2)C3=C(C=C(C=C3Cl)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F
InChI
InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
SETAFJOLASRPRK-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-6-[3-chloro-5-fluoro-4-(5-methyl-2-oxo-3H-indol-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0783 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.08558 202.9
[M+Na]+ 490.06752 211.4
[M-H]- 466.07102 207.7
[M+NH4]+ 485.11212 209.8
[M+K]+ 506.04146 207.5
[M+H-H2O]+ 450.07556 195.6
[M+HCOO]- 512.07650 207.6
[M+CH3COO]- 526.09215 228.9
[M+Na-2H]- 488.05297 197.4
[M]+ 467.07775 204.9
[M]- 467.07885 204.9
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.