CID 154699950

Ns00117668

Structural Information

Molecular Formula
C21H21ClFNO9
SMILES
CC1=CC(=C(C=C1)NC2=C(C=C(C=C2Cl)O)F)CC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
SEZLIFDZXOQYCW-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[2-(2-chloro-6-fluoro-4-hydroxyanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0889 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.09618 206.1
[M+Na]+ 508.07812 212.0
[M-H]- 484.08162 209.6
[M+NH4]+ 503.12272 209.7
[M+K]+ 524.05206 209.6
[M+H-H2O]+ 468.08616 198.0
[M+HCOO]- 530.08710 212.2
[M+CH3COO]- 544.10275 233.5
[M+Na-2H]- 506.06357 200.9
[M]+ 485.08835 207.5
[M]- 485.08945 207.5
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.