CID 54697561

3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2h-furan-5-one

Structural Information

Molecular Formula
C21H36O5
SMILES
CC(C)CCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
InChI
InChI=1S/C21H36O5/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(23)19-20(24)18(15-22)26-21(19)25/h16,18,22,24H,3-15H2,1-2H3
InChIKey
LUFRNHLCWMAXIC-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)-4-(14-methylpentadecanoyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

368.2563 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 196.1
[M+Na]+ 391.24552 198.8
[M-H]- 367.24902 196.0
[M+NH4]+ 386.29012 207.8
[M+K]+ 407.21946 195.9
[M+H-H2O]+ 351.25356 189.6
[M+HCOO]- 413.25450 211.3
[M+CH3COO]- 427.27015 216.4
[M+Na-2H]- 389.23097 190.6
[M]+ 368.25575 202.1
[M]- 368.25685 202.1
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