CID 155562603

Chembl4571489

Structural Information

Molecular Formula
C25H40O3
SMILES
C[C@@H]1C(=C(C(=O)O1)CCCCCCCCCCC#CCCCCCCC=C)O
InChI
InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,22,26H,1,4-9,12-21H2,2H3/t22-/m1/s1
InChIKey
TUMIGHLOHBQEQM-JOCHJYFZSA-N
Compound name
(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.29776 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.30504 194.6
[M+Na]+ 411.28698 200.4
[M-H]- 387.29048 194.2
[M+NH4]+ 406.33158 205.3
[M+K]+ 427.26092 193.7
[M+H-H2O]+ 371.29502 181.6
[M+HCOO]- 433.29596 206.9
[M+CH3COO]- 447.31161 225.8
[M+Na-2H]- 409.27243 190.3
[M]+ 388.29721 195.7
[M]- 388.29831 195.7
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.