CID 91825627

4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one

Structural Information

Molecular Formula
C23H38O4
SMILES
CCCCCCCCCCCCCCC(C)C(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3
InChIKey
WBZAEPOSDJKROT-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.277 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.284276 199.7
[M+Na]+ 401.266218 202.4
[M-H]- 377.269724 200.6
[M+NH4]+ 396.310823 209.8
[M+K]+ 417.240158 199.1
[M+H-H2O]+ 361.274260 191.5
[M+HCOO]- 423.275201 216.3
[M+CH3COO]- 437.290851 221.2
[M+Na-2H]- 399.251666 196.9
[M]+ 378.27645142 207.3
[M]- 378.27754858 207.3
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

No patent data available for this compound.