CID 9952916

Cetilistat

Structural Information

Molecular Formula
C25H39NO3
SMILES
CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1
InChI
InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
InChIKey
MVCQKIKWYUURMU-UHFFFAOYSA-N
Compound name
2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

6568
Patents

401.293 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.30028 205.9
[M+Na]+ 424.28222 210.6
[M-H]- 400.28572 207.7
[M+NH4]+ 419.32682 215.7
[M+K]+ 440.25616 206.0
[M+H-H2O]+ 384.29026 195.8
[M+HCOO]- 446.29120 223.3
[M+CH3COO]- 460.30685 227.9
[M+Na-2H]- 422.26767 207.1
[M]+ 401.29245 215.9
[M]- 401.29355 215.9
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