CID 154699499

Ns00117263

Structural Information

Molecular Formula
C20H19Cl2NO9
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C20H19Cl2NO9/c21-10-6-9(31-20-17(28)15(26)16(27)18(32-20)19(29)30)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(24)25/h1-4,6-7,15-18,20,23,26-28H,5H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1
InChIKey
AYKUFPDRLGDHLA-BCHVZBRRSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0437 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05098 200.3
[M+Na]+ 510.03292 206.0
[M-H]- 486.03642 204.6
[M+NH4]+ 505.07752 204.4
[M+K]+ 526.00686 203.4
[M+H-H2O]+ 470.04096 194.4
[M+HCOO]- 532.04190 203.3
[M+CH3COO]- 546.05755 230.8
[M+Na-2H]- 508.01837 196.8
[M]+ 487.04315 203.8
[M]- 487.04425 203.8
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.