CID 118877516

Udifitimod

Structural Information

Molecular Formula
C25H33NO2
SMILES
COC1=CC=CC=C1CC[C@@H]2CCC3=C(C2)C=CC(=C3)[C@H]4CC[C@@](C4)(CO)N
InChI
InChI=1S/C25H33NO2/c1-28-24-5-3-2-4-19(24)8-6-18-7-9-21-15-22(11-10-20(21)14-18)23-12-13-25(26,16-23)17-27/h2-5,10-11,15,18,23,27H,6-9,12-14,16-17,26H2,1H3/t18-,23+,25-/m1/s1
InChIKey
QCMHGCDOZLWPOT-FMNCTDSISA-N
Compound name
[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

5558
Patents

379.25113 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.25841 196.9
[M+Na]+ 402.24035 208.3
[M+NH4]+ 397.28495 206.9
[M+K]+ 418.21429 199.1
[M-H]- 378.24385 203.6
[M+Na-2H]- 400.22580 204.0
[M]+ 379.25058 200.5
[M]- 379.25168 200.5
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