CID 6712596

Chembl4464751

Structural Information

Molecular Formula
C25H42O3
SMILES
C[C@@H]1[C@@H]([C@@H](C(=O)O1)CCCCCCCCCCC#CCCCCCCC=C)O
InChI
InChI=1S/C25H42O3/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/h3,22-24,26H,1,4-9,12-21H2,2H3/t22-,23+,24+/m1/s1
InChIKey
JFAPEZBOYBDCPU-SGNDLWITSA-N
Compound name
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.3134 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 194.7
[M+Na]+ 413.30262 199.8
[M-H]- 389.30612 194.1
[M+NH4]+ 408.34722 205.4
[M+K]+ 429.27656 193.1
[M+H-H2O]+ 373.31066 182.0
[M+HCOO]- 435.31160 205.8
[M+CH3COO]- 449.32725 226.1
[M+Na-2H]- 411.28807 189.9
[M]+ 390.31285 194.6
[M]- 390.31395 194.6
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.