CID 126573394

Aclimostat

Structural Information

Molecular Formula
C26H42N2O6
SMILES
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)N4CC(C4)CCN5CCOCC5)OC)C
InChI
InChI=1S/C26H42N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,19-23H,6-17H2,1-4H3/t20-,21-,22-,23-,25+,26+/m1/s1
InChIKey
QJWJPMLDQYEPPW-AUKZVGPFSA-N
Compound name
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethyl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

361
Patents

478.3043 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31158 189.7
[M+Na]+ 501.29352 196.8
[M+NH4]+ 496.33812 194.3
[M+K]+ 517.26746 195.1
[M-H]- 477.29702 205.6
[M+Na-2H]- 499.27897 196.0
[M]+ 478.30375 196.5
[M]- 478.30485 196.5
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

patents stripe