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]+ 379.28428 199.7
[M+Na]+ 401.26622 202.4
[M-H]- 377.26972 200.6
[M+NH4]+ 396.31082 209.8
[M+K]+ 417.24016 199.1
[M+H-H2O]+ 361.27426 191.5
[M+HCOO]- 423.27520 216.3
[M+CH3COO]- 437.29085 221.2
[M+Na-2H]- 399.25167 196.9
[M]+ 378.27645 207.3
[M]- 378.27755 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.