CID 5486546

Cl-316243

Structural Information

Molecular Formula
C20H20ClNO7
SMILES
C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)O)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/t11-,15+/m1/s1
InChIKey
JEDJMKTVUPSHFW-ABAIWWIYSA-N
Compound name
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

322
References

924
Patents

421.09283 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10011 194.9
[M+Na]+ 444.08205 199.9
[M-H]- 420.08555 200.0
[M+NH4]+ 439.12665 205.0
[M+K]+ 460.05599 198.5
[M+H-H2O]+ 404.09009 189.9
[M+HCOO]- 466.09103 204.2
[M+CH3COO]- 480.10668 220.8
[M+Na-2H]- 442.06750 195.1
[M]+ 421.09228 199.8
[M]- 421.09338 199.8
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.