CID 5491931

4-heptadecylumbelliferone

Structural Information

Molecular Formula
C26H40O3
SMILES
CCCCCCCCCCCCCCCCCC1=CC(=O)OC2=C1C=CC(=C2)O
InChI
InChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21,27H,2-17H2,1H3
InChIKey
WYDKAGRKLLDCSY-UHFFFAOYSA-N
Compound name
4-heptadecyl-7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

200
Patents

400.29776 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.30504 206.0
[M+Na]+ 423.28698 209.9
[M-H]- 399.29048 207.8
[M+NH4]+ 418.33158 216.5
[M+K]+ 439.26092 204.4
[M+H-H2O]+ 383.29502 197.1
[M+HCOO]- 445.29596 222.9
[M+CH3COO]- 459.31161 225.9
[M+Na-2H]- 421.27243 206.3
[M]+ 400.29721 214.1
[M]- 400.29831 214.1
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