CID 3082640

Win 56590

Structural Information

Molecular Formula
C22H30N2O3
SMILES
CC[C@H]1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C
InChI
InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
InChIKey
PZDSRPCFNWOUFP-IBGZPJMESA-N
Compound name
5-[7-[4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

370.22565 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.23293 192.2
[M+Na]+ 393.21487 198.0
[M-H]- 369.21837 200.0
[M+NH4]+ 388.25947 202.5
[M+K]+ 409.18881 195.6
[M+H-H2O]+ 353.22291 182.9
[M+HCOO]- 415.22385 211.3
[M+CH3COO]- 429.23950 216.8
[M+Na-2H]- 391.20032 190.7
[M]+ 370.22510 199.1
[M]- 370.22620 199.1
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