CID 42610386

S1pr1-mo-1

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(C)NC4CC(C4)C(=O)O
InChI
InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)
InChIKey
JRZJZOSWCNBQFS-UHFFFAOYSA-N
Compound name
3-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

419.2209 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 204.8
[M+Na]+ 442.21012 212.1
[M+NH4]+ 437.25472 206.1
[M+K]+ 458.18406 210.1
[M-H]- 418.21362 208.4
[M+Na-2H]- 440.19557 208.4
[M]+ 419.22035 205.5
[M]- 419.22145 205.5
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

patents stripe