CID 126736894

Dersimelagon

Structural Information

Molecular Formula
C36H45F4N3O5
SMILES
COC[C@H]1CN(C[C@@H]1C2=C(C=C(C=C2)C(F)(F)F)N3CCC(CC3)C(=O)O)C(=O)[C@@]4(CN(C[C@H]4C5=CC=C(C=C5)OC)C6CCCC6)F
InChI
InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30+,31+,35+/m1/s1
InChIKey
MUNWOYRHJPWQNE-GMFUQMJFSA-N
Compound name
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

92
Patents

675.3295 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.33678 256.0
[M+Na]+ 698.31872 258.1
[M+NH4]+ 693.36332 256.9
[M+K]+ 714.29266 257.3
[M-H]- 674.32222 254.9
[M+Na-2H]- 696.30417 255.9
[M]+ 675.32895 255.3
[M]- 675.33005 255.3
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