CID 443380

Candoxatrilat

Structural Information

Molecular Formula
C20H33NO7
SMILES
COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O
InChI
InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14?,15-,16?/m0/s1
InChIKey
ACZWIDANLCXHBM-PCKAHOCUSA-N
Compound name
4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

1600
Patents

399.2257 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.23298 195.3
[M+Na]+ 422.21492 196.5
[M+NH4]+ 417.25952 198.9
[M+K]+ 438.18886 195.3
[M-H]- 398.21842 193.0
[M+Na-2H]- 420.20037 194.4
[M]+ 399.22515 193.9
[M]- 399.22625 193.9
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

patents stripe