CID 3059206

76239-36-6

Structural Information

Molecular Formula
C28H42N4O3
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C28H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-25-20-18-19-23-22-24(27-29-31-32-30-27)28(33)35-26(23)25/h18-20,22H,2-17,21H2,1H3,(H,29,30,31,32)
InChIKey
CILHDBYZLFKDFG-UHFFFAOYSA-N
Compound name
8-octadecoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

482.32568 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.33296 225.0
[M+Na]+ 505.31490 229.6
[M-H]- 481.31840 224.8
[M+NH4]+ 500.35950 227.8
[M+K]+ 521.28884 222.3
[M+H-H2O]+ 465.32294 212.0
[M+HCOO]- 527.32388 239.0
[M+CH3COO]- 541.33953 237.3
[M+Na-2H]- 503.30035 224.3
[M]+ 482.32513 234.6
[M]- 482.32623 234.6
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