CID 9977214

288862-89-5

Structural Information

Molecular Formula
C24H34N2O2
SMILES
CCCCCCCCC#CCCCCCCCC(=O)C1=NC2=C(O1)C=CC=N2
InChI
InChI=1S/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3
InChIKey
DBMKKVSGBYKSFI-UHFFFAOYSA-N
Compound name
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)octadec-9-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

382.26202 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.269296 193.3
[M+Na]+ 405.251238 200.3
[M-H]- 381.254744 191.4
[M+NH4]+ 400.295843 202.2
[M+K]+ 421.225178 193.1
[M+H-H2O]+ 365.259280 176.9
[M+HCOO]- 427.260221 205.3
[M+CH3COO]- 441.275871 224.5
[M+Na-2H]- 403.236686 192.9
[M]+ 382.26147142 195.2
[M]- 382.26256858 195.2
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